mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O</smiles> is a disaccharide derivative that is the 2''-O-glucosyl derivative of vitexin. It is a C-glycosyl compound and a disaccharide derivative. It derives from a vitexin. It is a conjugate acid of a vitexin 2''-O-beta-D-glucoside(1-).
The molecule <smiles>CC1(C)CC[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1</smiles> is A triterpenoid saponin that is primulagenin A attached to a  tetrasaccharide residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has the role of plant metabolite. Its functional parent is primulagenin A. It is also related to or classified as diol . It is also related to or classified as pentacyclic triterpenoid, triterpenoid saponin, tetrasaccharide derivative.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)C=3OC=4C(C(=O)C3)=C(O)C(OC)=C(OC)C4)CO</smiles> is Cirsimarin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@]1(OC[C@](O)(CO)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1[C@@H](O)C[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2([H])[C@]1(C)CO)C(=O)O[C@@H]1OC[C@H](O)[C@H](O)[C@@]1([H])O[C@@H]1O[C@@H](C)[C@H](O)[C@@]([H])(O[C@@H]2O[C@H](CO)[C@@H](O[C@]3([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@]2([H])O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O</smiles> is A triterpenoid saponin that consists of protobassic acid as the aglycone moiety. Isolated from the barks of Madhuca indica, it exhibits radical scavenging activity. It has the role of radical scavenger. It has the role of plant metabolite. Its functional parent is protobassic acid.  It is also related to or classified as carboxylic ester . It is also related to or classified as pentacyclic triterpenoid, triterpenoid saponin.
The molecule <smiles>C[C@]12[C@H](CC[C@@H]([C@@]1(C(=O)C3=C(C=C(C=C3O2)CO)O)O)O)O</smiles> is a member of the class of xanthones that is 1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one substituted by hydroxy groups at positions 1, 4, 8 and 9a, a hydroxymethyl group at position 6 and a methyl group at position 4a. Isolated from the endophytic fungus Microdiplodia species, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a member of xanthones, a member of phenols, a member of benzyl alcohols, a secondary alcohol, a tertiary alcohol and a tertiary alpha-hydroxy ketone.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an octadecatrienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of gamma-linolenoyl-CoA. It has the role of human metabolite. It is also related to or classified as octadecatrienoyl-CoA(4-) . It is also related to or classified as gamma-linolenoyl bioconjugate .
The molecule <smiles>C[C@H]1[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C[C@]2(C)CC[C@]3(C)C(=CC=C4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@H]12)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that is (2alpha,3beta,21beta)-ursa-9(11),12-diene-2,3,21,30-tetrol attached to beta-D-glucopyranosyl residues at positions 21 and 30 respectively via glycosidic linkages. It has been isolated from the aerial parts of Lysimachia clethroides. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as diol . It is also related to or classified as pentacyclic triterpenoid, triterpenoid saponin.
The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5</smiles> is (6R,7R,8R)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H][C@]1(OC[C@](O)(CO)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1[C@@H](O)C[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2([H])[C@]1(C)CO)C(=O)O[C@@H]1OC[C@H](O)[C@H](O)[C@@]1([H])O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@]1([H])O[C@@H]1OC[C@@H](O)[C@H](O[C@@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@]1([H])O[C@@H]1OC[C@](C)(CO)[C@H]1O</smiles> is A triterpenoid saponin that consists of protobassic acid as the aglycone moiety. Isolated from the barks of Madhuca indica, it exhibits radical scavenging activity. It has the role of radical scavenger. It has the role of plant metabolite. Its functional parent is protobassic acid.  It is also related to or classified as carboxylic ester . It is also related to or classified as pentacyclic triterpenoid, triterpenoid saponin.
The molecule <smiles>CC1=C[C@@H]2[C@H](CC[C@@]([C@@H]2CC1)(C)O)C(C)C</smiles> is a cadinane sesquiterpenoid that consists of 4-isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene having a hydroxy substituent at position 1 and (1R,4R,4aS,8aR)-configuration. It is a cadinane sesquiterpenoid and a member of octahydronaphthalenes. It is an enantiomer of a (-)-Tau-muurolol.
The molecule <smiles>O(C1C(O)[C@H](O)C(O[C@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC(O)=C(O)C=C5)[C@@H]6OC[C@@H](O)C(O)[C@H]6O</smiles> is Cyanidin 3-(6''-(E)-caffeylsambubioside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC1(C)CC[C@]2(C=O)[C@H](O)C[C@]3(C)[C@@H]([C@@H]2C1)C(=O)C[C@@H]1[C@@]2(C)CC[C@H](O[C@@H]4OC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]2CC[C@@]31C</smiles> is A triterpenoid saponin that is (3beta,16alpha)-3,16-dihydroxy-12-oxooleanan-28-al attached to a beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has the role of plant metabolite. It is also related to or classified as aldehyde .  It is also related to or classified as secondary alcohol . It is also related to or classified as pentacyclic triterpenoid, cyclic terpene ketone, triterpenoid saponin, trisaccharide derivative.
The molecule <smiles>[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@H](C)[C@H](C)[C@@]3([H])C3=CC[C@]5([H])[C@@]6(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@]6([H])[C@H](O)C[C@@]5(C)[C@]3(C)CC4)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that is a trisaccharide derivative of madecassic acid. Isolated from    Centella asiatica, it exhibits anti-inflammatory, antioxidant and antirheumatic activities. It has the role of antioxidant. It has the role of antirheumatic drug. It has the role of anti-inflammatory agent. It has the role of vulnerary. It has the role of plant metabolite. Its functional parent is madecassic acid.  It is also related to or classified as carboxylic ester . It is also related to or classified as pentacyclic triterpenoid, triterpenoid saponin, trisaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 23 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>C1[C@H]2[C@@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N</smiles> is 4-[4-[(6R,7S,8S)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>CC(=O)O[C@H]1[C@H](OC(C)=O)C(C)(C)C[C@@H]2[C@]11CO[C@@]22CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)C[C@H]1O</smiles> is A triterpenoid saponin that is 3,16-dihydroxy-13,28-epoxyoleanane-21,22-diyl diacetate attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from the aerial parts of Lysimachia clethroides, it exhibits antineoplastic activity. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as secondary alcohol .  It is also related to or classified as acetate ester . It is also related to or classified as cyclic ether, triterpenoid saponin, tetrasaccharide derivative, hexacyclic triterpenoid.
The molecule <smiles>CC(C)=CCc1c(O)c(c(O)c2c1oc1c(O)c(O)ccc1c2=O)C(C)(C)C=C</smiles> is A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 5 and 6, a dimethylallyl group at position 2 and a prenyl group at position 4. Isolated from Maclura tinctoria and Cudrania tricuspidata, it exhibits anti-HIV and antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of anti-HIV agent. It is also related to or classified as phenols . It is also related to or classified as xanthones.
The molecule <smiles>CC(=O)NC[C@H]([C@H]([C@H]1[C@@H]([C@H](C[C@@](O1)(C(=O)O)O)O)NC(=O)C)O)O</smiles> is an N-acetylneuraminic acid that is N-acetyl-alpha-neuraminic acid in which the 9-hydroxy group has been replaced by an acetamido group. It has a role as an epitope. It derives from a N-acetylneuraminic acid.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@]46OC[C@@]7(CCC(C)(C)C[C@@H]47)[C@H](O)C[C@@]56C)C3(C)C)[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that is (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol attached to a  tetrasaccharide residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has the role of plant metabolite. It is also related to or classified as secondary alcohol .  It is also related to or classified as acetate ester . It is also related to or classified as cyclic ether, triterpenoid saponin, tetrasaccharide derivative, hexacyclic triterpenoid.
The molecule <smiles>OC(=O)CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> is N(2)-malonyl-D-tryptophan. It is a conjugate acid of N(2)-(carboxylatoacetyl)-D-tryptophanate(2-). It is also related to or classified as D-tryptophan derivative.
The molecule <smiles>CC(C)=CCc1c(O)c(c(O)c2c1oc1cc(O)c(O)cc1c2=O)C(C)(C)C=C</smiles> is A member of the class of xanthones  that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 6 and 7, a dimethylallyl group at position 2 and a prenyl group at position 4. Isolated from Maclura tinctoria and Cudrania tricuspidata, it exhibits anti-HIV and antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of anti-HIV agent. It is also related to or classified as phenols . It is also related to or classified as xanthones.
The molecule <smiles>CSCCCC[C@@H](C(=O)[O-])NO</smiles> is an N-hydroxy-L-polyhomomethioninate that is the conjugate base of N-hydroxy-L-dihomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-hydroxy-L-polyhomomethioninate and a N-hydroxydihomomethioninate. It is a conjugate base of a N-hydroxy-L-dihomomethionine.
The molecule <smiles>CC1(C)CC[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1</smiles> is A triterpenoid saponin that is (3beta)-3-hydroxy-13,28-epoxyoleanan-16-one attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from the aerial parts of Lysimachia clethroides, it exhibits antineoplastic activity. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as cyclic terpene ketone, cyclic ether, triterpenoid saponin, tetrasaccharide derivative, hexacyclic triterpenoid.
The molecule <smiles>CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N=C=S.[O-]Cl(=O)(=O)=O</smiles> is an organic perchlorate salt. It has a role as a fluorochrome. It contains a malachite green isothiocyanate cation.
The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)c(O)c(CC=C(C)C)cc1-c1oc2cc(O)cc(O)c2c(=O)c1O</smiles> is A pentahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 7, 3' and 4', a geranyl group at position 2' and a prenyl group at position 5'. Isolated from the leaves of Macaranga sampsonii, it exhibits cytotoxicity against several human cancer cell lines. It has the role of metabolite. It has the role of antineoplastic agent.  It is also related to or classified as flavonols . It is also related to or classified as pentahydroxyflavone.
The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)N)O</smiles> is a tetrapeptide composed of L-aspartic acid, L-leucine, L-threonine and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-leucine and a L-threonine.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@]46OC[C@@]7(CCC(C)(C)C[C@@H]47)C(=O)C[C@@]56C)C3(C)C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that is (3beta)-3-hydroxy-13,28-epoxyoleanan-16-one attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from the aerial parts of Lysimachia clethroides, it exhibits antineoplastic activity. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as cyclic terpene ketone, cyclic ether, triterpenoid saponin, tetrasaccharide derivative, hexacyclic triterpenoid.
The molecule <smiles>CC(C)=CCC[C@]1(C)CCc2c(ccc(O)c2O1)[C@@H]1CC(=O)c2c(O1)cc(O)c(CC=C(C)C)c2O</smiles> is A trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 4', a prenyl group at position 6 and a (2S)-2-methyl-2-(4-methylpent-3-en-1-yl)tetrahydro-2H-pyran ring fused across positions 2' and 3'. Isolated from the leaves of Macaranga tanarius, it exhibits antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as trihydroxyflavanone.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O)N6C=NC7=C6N=C(NC7=O)N)N8C=NC9=C8N=C(NC9=O)N)O</smiles> is a single-stranded DNA polynucleotide consisting of a repeating sequence of two deoxyguanosine residues and one deoxycytosine residue, with all residues connected by 3'->5' phosphodiester linkages.
The molecule <smiles>CC(=O)OC[C@@]12[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]1CC(C)(C)[C@@H](O)[C@@H]2O</smiles> is A triterpenoid saponin that is  barringtogenol C which is acetylated at position 28 and attached to a beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has the role of plant metabolite. Its functional parent is barringtogenol C.   It is also related to or classified as acetate ester . It is also related to or classified as pentacyclic triterpenoid, triol, triterpenoid saponin, trisaccharide derivative.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC[C@@H](O)C(C)(C)O</smiles> is calcitetrol. It has the role of human metabolite. It is also related to or classified as hydroxycalciol .
The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc([O-])o1</smiles> is an acyl-CoA oxoanion that is the pentaanion of 5-hydroxy-2-furoyl-CoA arising from deprotonation of phosphate and diphosphate functions as well as the hydroxyfuran moiety. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>[H][C@@]12O[C@]3([H])C(O)(O)C(O)(O)[C@]4(O)Oc5c(O)c(O)cc6C(=O)O[C@H]7[C@@H](O[C@@H]8COC(=O)c9cc(O)c(O)c(O)c9-c9c(O)c(O)c(O)cc9C(=O)O[C@H]7[C@@H]8OC(=O)[C@]3(C[C@]1(O)OC[C@H]2O)[C@@]4([H])c56)OC(=O)c1cc(O)c(O)c(O)c1</smiles> is A ellagitannin isolated  from the stem bark of Macaranga barteri and has been shown to exhibit anti-inflammatory activity. It has the role of metabolite. It has the role of anti-inflammatory agent. It is also related to or classified as ellagitannin, gallate ester.
The molecule <smiles>CCCCCCCCCC(=O)NCC(=O)O</smiles> is an N-acylglycine with an acyl group that is decanoyl. It has a role as a metabolite. It is a N-acylglycine, a fatty amide and a secondary carboxamide. It derives from a decanoic acid. It is a conjugate acid of a N-decanoylglycinate.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCO</smiles> is (1S)-1,23-dihydroxy-24,25,26,27-tetranorcalciol. It is also related to or classified as hydroxycalciol . It is also related to or classified as oxocalciol .
The molecule <smiles>CC1(C)CC[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1</smiles> is A triterpenoid saponin that is primulagenin A attached to a beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has the role of plant metabolite. Its functional parent is primulagenin A. It is also related to or classified as diol . It is also related to or classified as pentacyclic triterpenoid, triterpenoid saponin, trisaccharide derivative.
The molecule <smiles>OS(=O)(=O)SS(=O)(=O)[O-]</smiles> is a sulfur oxoanion. It is a conjugate base of a trithionic acid. It is a conjugate acid of a trithionate(2-).
The molecule <smiles>[H][C@@]12COc3cc(O)c4OC(C)(C)CCc4c3[C@]1([H])Oc1cc3OCOc3cc21</smiles> is A member of the class of pterocarpans that is pterocarpan substituted by a hydroxy group at position 3, a methylenedioxy group across positions 8 and 9 and a 2,2-dimethyltetrahydro-2H-pyran ring fused across positions 1 and 2 (the 8aR,14aR stereoisomer). Isolated from the stem barks of Maackia amurensis,it exhibits cytotoxicity against human cancer cell lines. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as pterocarpans . It is also related to or classified as phenols . It is also related to or classified as organic heterohexacyclic compound.
The molecule <smiles>CC1=C2C(=CC3=C(C2=O)C(=CC=C3)O)C[C@H](O1)CC(=O)O</smiles> is a member of the class of naphthopyrans that is 4,10-dihydro-3H-naphtho[2,3-c]pyran-3-yl]acetic acid bearing additional methyl, hydroxy and oxo substituents at positions 1, 9 and 10 respectively. It is a polyketide, a naphthopyran, a member of phenols, an aromatic ketone, a cyclic ketone and a monocarboxylic acid.
The molecule <smiles>CC(C)[C@@H]1N(C)c2ccc(c3[nH]cc(C[C@@H](CO)NC1=O)c23)C(C)(C)C=C</smiles> is Pendolmycin. It has the role of metabolite. It is also related to or classified as indoles.
The molecule <smiles>BrCC([O-])=O</smiles> is bromoacetate. It is also related to or classified as organohalogen compound . It is also related to or classified as carboxylic acid .
The molecule <smiles>CS(=O)(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)F</smiles> is (6S,7S,8R)-7-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(C)=CCc1cc(cc2C=CC(C)(C)Oc12)[C@@H]1CC(=O)c2c(O)cc(O)c(CC=C(C)C)c2O1</smiles> is A dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 7, prenyl groups at positions 8 and 3' and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 4' and 5'. Isolated from the stem barks of Maackia amurensis, it exhibits cytotoxicity against human cancer cell lines. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as dihydroxyflavanone.
The molecule <smiles>CC1=CC=C(C=C1)C(=O)C(C)NC</smiles> is an aromatic ketone that is propiophenone substituted at C-4 and at C-beta with methyl and methylamino groups respectively. It is a synthetic stimulant and entactogen drug of the amphetamine and cathinone classes. It has a role as a xenobiotic and an environmental contaminant. It is a member of amphetamines, an aromatic ketone and a secondary amino compound. It derives from a propiophenone.
The molecule <smiles>[H][C@@]1([C@@H](C)CC)N(C)c2ccc(c3[nH]cc(C[C@@H](CO)NC1=O)c23)C(C)(C)C=C</smiles> is Methylpendolmycin. It has the role of metabolite. It is also related to or classified as indoles.
The molecule <smiles>COc1cc(O)c2C(=O)C[C@H](Oc2c1CC=C(C)C)c1cc2C=CC(C)(C)Oc2cc1O</smiles> is A dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 2', a methoxy group at position 7, a prenyl group at position 8 and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 4' and 5'. Isolated from the stem barks of Maackia amurensis, it exhibits cytotoxicity against human cancer cell lines. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as monomethoxyflavanone, dihydroxyflavanone.
The molecule <smiles>C[C@@]12CCC[C@]34[C@@H]1C[C@H]([C@]56[C@H]3C[C@H](CC5)C(=C)[C@H]6O)OC4N(C2)CCO</smiles> is a diterpenoid, an organic heterohexacyclic compound, a tertiary amino compound, a cyclic ether, a primary alcohol, a secondary alcohol and an olefinic compound. It has a role as a plant metabolite. It derives from a hydride of an atidane.
The molecule <smiles>CC(=O)c1nccc2c3ccccc3[nH]c12</smiles> is 1-Acetyl-beta-carboline. It has the role of metabolite. It is also related to or classified as harmala alkaloid.
The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)c(O)ccc1[C@@H]1CC(=O)c2c(O1)cc(O)c(CC=C(C)C)c2O</smiles> is A tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy group at positions 5, 7, 3' and 4', a geranyl group at position 2' and a prenyl group at position 6. Isolated from Macaranga tanarius and propolis collected in Okinawa, it exhibits radical scavenging activity. It has the role of metabolite. It has the role of radical scavenger. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as tetrahydroxyflavanone.
The molecule <smiles>C[C@H]1C(=O)[C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O</smiles> is dianion of UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hex-4-ulose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hex-4-ulose.
The molecule <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C(OC)=C(OC)C3)C4=CC(O)=C(O)C=C4)CO</smiles> is eupatolitin 3-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.