mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC(=O)CCCn1c(C)cc2cc(=O)cc3oc(C)cc1c23</smiles> is an isoquinoline alkaloid that is pyrano[2,3,4-ij]isoquinolin-8(4H)-one substituted by methyl groups at positions 2 and 5 and a 4-methoxy-4-oxobutyl  group at position 4. It is isolated from the leaves of Cassia siamea and exhibits antiplasmodial activity against Plasmodium falciparum. It has the role of antimalarial. It has the role of plant metabolite.   It is also related to or classified as methyl ester .  It is also related to or classified as enone . It is also related to or classified as isoquinoline alkaloid, isoquinolines, organic heterotricyclic compound.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> is A branched amino tetrasaccharide comprising a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine disaccharide, to the galactosyl residue of which are (1->3)- and (1->6)-linked two N-acetyl-beta-D-glucosamine residues. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>Cc1cc2cc(O)cc3oc(C)cc(n1)c23</smiles> is an isoquinoline alkaloid that is pyrano[2,3,4-ij]isoquinoline substituted by a hydroxy group at position 8 and methyl groups at positions 2 and 5. It is isolated from the leaves of Cassia siamea and exhibits antiplasmodial activity against Plasmodium falciparum. It has the role of metabolite. It has the role of antimalarial.    It is also related to or classified as phenols . It is also related to or classified as isoquinoline alkaloid, isoquinolines, organic heterotricyclic compound, cyclic ether.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O</smiles> is A branched amino trisaccharide comprising an N -acetyl-alpha-D-galactosamine residue at the reducing end, to which are (1->3)- and (1->6)-linked  two N -acetyl-alpha-D-glucosamine residues. It has the role of epitope. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>[H][C@@]12C[C@@H](O)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13CC[C@@H](C)[C@@]2(C)C\C=C(\C)C=C)OC(C)=O</smiles> is A diterpenoid of the clerodane group isolated from the bark of Casearia grewiifolia and has been shown to exhibit antimalarial and antimycobacterial activity. It has the role of metabolite. It has the role of antimalarial. It has the role of antimycobacterial drug. It is also related to or classified as diterpenoid .  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 organic heterotricyclic compound, cyclic ether.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> is A branched amino tetrasaccharide in which three N-acetyl-beta-D-glucosamine residues are linked (1->3), (1->4) and (1->6) to an N-acetyl-D-glucosamine residue with unspecified configuration at its anomeric centre. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>[H][C@@]12C[C@@H](OC(=O)CC(C)C)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@@H](O)[C@H](OC(C)=O)[C@@H](C)[C@@]2(C)C\C=C(\C)C=C)OC(C)=O</smiles> is A diterpenoid of the clerodane group isolated from the bark of Casearia grewiifolia and has been shown to exhibit antimalarial and antimycobacterial activity. It has the role of metabolite. It has the role of antimalarial. It has the role of antimycobacterial drug. It is also related to or classified as diterpenoid .   It is also related to or classified as acetate ester . It is also related to or classified as organic heterotricyclic compound, cyclic ether.
The molecule <smiles>CNc1ccccc1C(=O)O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A purine ribonucleoside 5'-diphosphate that is ADP substituted at position 3' by an N-methylanthraniloyl group. Its functional parent is N-methylanthranilic acid. Its functional parent is ADP. It is also related to or classified as purine ribonucleoside 5'-diphosphate.
The molecule <smiles>[H][C@@]12C[C@@H](OC(=O)CCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@@H](O)[C@H](OC(=O)\C=C\c1ccc(O)cc1)[C@@H](C)[C@@]2(C)C\C=C(\C)C=C)OC(C)=O</smiles> is A diterpenoid of the clerodane group isolated from the bark of Casearia grewiifolia and has been shown to exhibit antimalarial and antimycobacterial activity. It has the role of metabolite. It has the role of antimalarial. It has the role of antimycobacterial drug. It is also related to or classified as diterpenoid .    It is also related to or classified as acetate ester . It is also related to or classified as butyrate ester . It is also related to or classified as organic heterotricyclic compound, cinnamate ester, cyclic ether.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)NC=O</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-4-formamido-4,6-dideoxy-alpha-D-glucose. Major microspecies at pH 7.3. It is a conjugate base of a dTDP-4-formamido-4,6-dideoxy-alpha-D-glucose.
The molecule <smiles>COc1ccc([C@@H]2COc3cc(O)ccc3C2[OH2+])c(O)c1</smiles> is an organic cation that is the conjugate acid of (3R)-7,2'-dihydroxy-4'-methoxyisoflavanol, obtained by selective protonation of the 4-hydroxy group. It is a conjugate acid of (3R)-7,2'-dihydroxy-4'-methoxyisoflavanol. It is also related to or classified as organic cation.
The molecule <smiles>[H][C@]12C[C@H](OC(=O)CC(C)C)C=C3[C@@H](O[C@H](OC(C)=O)[C@]13[C@@H](C[C@H](C)[C@]2(C)CCC(=C)C=C)OC)OC(C)=O</smiles> is A diterpenoid of the clerodane group isolated from the bark of Casearia grewiifolia and has been shown to exhibit antimalarial and antimycobacterial activity. It has the role of metabolite. It has the role of antimalarial. It has the role of antimycobacterial drug. It is also related to or classified as diterpenoid .   It is also related to or classified as acetate ester . It is also related to or classified as organic heterotricyclic compound, cyclic ether.
The molecule <smiles>C12=CC=C(C=C2OC[C@H](C1O)C=3C(=CC(=CC3)OC)O)O</smiles> is A 7,2'-dihydroxy-4'-methoxyisoflavanol that has R configuration at position 3. It is also related to or classified as 7,2'-dihydroxy-4'-methoxyisoflavanol .  It is also related to or classified as secondary alcohol . It is also related to or classified as aromatic ether, hydroxyisoflavans, methoxyisoflavan.
The molecule <smiles>[H][C@@]12C[C@@H](OC(=O)CCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@@H](O)C[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O</smiles> is A diterpenoid of the clerodane group isolated from the leaves and flowers of Casearia nigrescens. It exhibits cytotoxicity against A2780 human ovarian cancer cell line. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as diterpenoid .  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 butyrate ester . It is also related to or classified as organic heterotricyclic compound, cyclic ether.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino nonasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 6 by an alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man group. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino nonasaccharide.
The molecule <smiles>[H][C@@]12C[C@@H](OC(=O)CCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@@H](OC(C)=O)[C@H](O)[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O</smiles> is A diterpenoid of the clerodane group isolated from the leaves and flowers of Casearia nigrescens. It exhibits cytotoxicity against A2780 human ovarian cancer cell line. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as diterpenoid .  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 butyrate ester . It is also related to or classified as organic heterotricyclic compound, cyclic ether.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)OC</smiles> is N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN1[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2C1=O</smiles> is an optically active form of cyclopeptine having S-configuration. It is also related to or classified as cyclopeptine .
The molecule <smiles>O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O</smiles> is A disaccharide derivative that is 6-O-beta-D-xylopyranosyl-beta-D-glucopyranose having an (R)-mandelonitrile group at the anomeric position. Its functional parent is (R)-mandelonitrile. It is also related to or classified as glycoside . It is also related to or classified as disaccharide derivative.
The molecule <smiles>CN1C(=O)c2ccccc2NC(=O)\C1=C/c1ccccc1</smiles> is A geoisomer of dehydrocyclopeptine in which the C=C bond of the benzylidene substituent has E-configuration. It is also related to or classified as dehydrocyclopeptine .
The molecule <smiles>[H][C@@]12C[C@@H](OC(=O)CCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@@H](O)[C@H](O)[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O</smiles> is A diterpenoid of the clerodane group isolated from the leaves and flowers of Casearia nigrescens. It exhibits cytotoxicity against A2780 human ovarian cancer cell line. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as diol . It is also related to or classified as diterpenoid .  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 butyrate ester . It is also related to or classified as organic heterotricyclic compound, cyclic ether.
The molecule <smiles>CN1C(=O)c2ccccc2NC(=O)\C1=C\c1ccccc1</smiles> is A geoisomer of dehydrocyclopeptine in which the C=C bond of the benzylidene substituent has Z-configuration. It is also related to or classified as dehydrocyclopeptine .
The molecule <smiles>[H][C@@]12C[C@@H](OC(=O)CCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@@H](O)[C@H](OC(C)=O)[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O</smiles> is A diterpenoid of the clerodane group isolated from the leaves and flowers of Casearia nigrescens. It exhibits cytotoxicity against A2780 human ovarian cancer cell line. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as diterpenoid .  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 butyrate ester . It is also related to or classified as organic heterotricyclic compound, cyclic ether.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino octasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at positions 3 and 6 by beta-D-GlcNAc-(1->2)-alpha-D-Man groups and the reducing-end N-acetyl-beta-D-glucosamine residue is substituted at position 6 by an alpha-L-fucosyl group. It has the role of epitope. It is also related to or classified as beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-D-GlcpNAc . It is also related to or classified as glucosamine oligosaccharide, amino octasaccharide.
The molecule <smiles>[H][C@]12C[C@@H](OC(=O)C(C)CC)C=C3[C@@H](O[C@H](OC(C)=O)[C@]13[C@H](O)C[C@H](C)[C@]2(C)C[C@H](O)C(=C)C=C)OC(C)=O</smiles> is A diterpenoid of the clerodane group isolated from the leaves and twigs of Casearia membranacea. It exhibits significant cytotoxicity against human prostrate (PC-3) cancer cells. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as diol . It is also related to or classified as diterpenoid .  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 organic heterotricyclic compound, cyclic ether.
The molecule <smiles>CCCCCC\C=C/CCCCCCCCCCCCC#C[C@@H](OS(O)(=O)=O)C(O)=O</smiles> is A carboxyalkyl sulfate that is tetracos-17-en-3-ynoic acid substituted by a sulfooxy group at position 2 (the 2R,17Z stereoisomer). It is a conjugate acid of callysponginol sulfate A(1-). It is also related to or classified as carboxyalkyl sulfate.
The molecule <smiles>[H][C@]12C[C@@H](OC(=O)C(C)CC)C=C3[C@@H](O[C@H](OC(C)=O)[C@]13[C@H](O)C[C@H](C)[C@]2(C)C\C=C(/C)C=C)OC(C)=O</smiles> is A diterpenoid of the clerodane group isolated from the leaves and twigs of Casearia membranacea. It exhibits significant cytotoxicity against human prostrate (PC-3) cancer cells. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as diterpenoid .  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 organic heterotricyclic compound, cyclic ether.
The molecule <smiles>O1[C@@H]2[C@]3(O)[C@@]4([C@](O)([C@H]12)CO[C@@]4([C@@]5(OC(=O)[C@]3([C@@H]5C(C)=C)[H])[H])[H])C</smiles> is A sesquiterpene lactone containing an epoxide group and two tertiary hydroxy groups that has been isolated from the fruits of Coriaria ruscifolia and Coriaria japonica. It has the role of plant metabolite. It is also related to or classified as diol . It is also related to or classified as tertiary alcohol . It is also related to or classified as epoxide . It is also related to or classified as bridged compound, sesquiterpene lactone, organic heteropentacyclic compound.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino heptasaccharide consisting of two N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose disaccharide units linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide. The anomer of beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-D-GlcpNAc in which the configuration at the anomeric centre of the reducing-end N-acetyl-D-glucosamine residue is beta. It has the role of epitope. It is also related to or classified as beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-D-GlcpNAc . It is also related to or classified as glucosamine oligosaccharide, amino heptasaccharide.
The molecule <smiles>CC(C)[C@H](N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C)CCCCC#C)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O</smiles> is A lipopeptide consisting of a 2-methyloct-7-ynoyl moiety attached to a linear tetrapeptide comprising of N-methyl-L-phenylalanyl and N-methyl-L-valine units. It is isolated from a Panamanian strain of the marine cyanobacterium Lyngbya majuscula and displays antimalarial activity. It has the role of metabolite. It has the role of antimalarial.  It is also related to or classified as terminal acetylenic compound . It is also related to or classified as lipopeptide.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O</smiles> is an amino trisaccharide consisting of N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-D-galactosamine residues linked sequentially (1->2) and (1->3). It has the role of epitope. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>COc1ccc(C[C@H](N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)CCCCC#C)C(N)=O)cc1</smiles> is A lipopeptide consisting of a 2-methyloct-7-ynoyl moiety attached to a linear tetrapeptide comprising of N-methyl-L-phenylalanyl, L-alanyl, N-methyl-L-alanyl and Nalpha,O-dimethyl-L-tyrosine units. It is isolated from a Panamanian strain of the marine cyanobacterium Lyngbya majuscula and displays antimalarial activity. It has the role of metabolite. It has the role of antimalarial. It is also related to or classified as lipopeptide.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is an amino trisaccharide consisting of N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (1->6) and (1->4). It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>COc1ccc(C[C@H](N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)C(C)CC(C)CCCCC#C)C(N)=O)cc1</smiles> is Carmabin A. It has the role of metabolite. It is also related to or classified as peptide .
The molecule <smiles>CN1C(=O)c2ccccc2NC(=O)C1=Cc1ccccc1</smiles> is A 1,4-benzodiazepinone that is 3,4-dihydro-1,4-benzodiazepine-2,5-dione substituted at position 4 by a methyl group and at position 3 by a benzylidene group. It is also related to or classified as 1,4-benzodiazepinone.
The molecule <smiles>[H][C@]12CC[C@H](C)C3=C1[C@](O)([C@@H](C[C@@H]2C)C=C(C)C)[C@](C)(O)C3=O</smiles> is A cyclic terpene ketone that is 2a,3,4,5,5a,6,7,8-octahydroacenaphthylen-1(2H)-one substituted by hydroxy groups at positions 2 and 2a, methyl groups at positions 2, 5 and 8 and a 2-methylprop-1-en-1-yl group at position 3. It is isolated from the the West Indian gorgonian octocoral Pseudopterogorgia elisabethae and exhibits antitubercular and antimalarial activity. It has the role of metabolite. It has the role of antimalarial. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as diol .   It is also related to or classified as enone . It is also related to or classified as tertiary alcohol . It is also related to or classified as cyclic terpene ketone, carbotricyclic compound.
The molecule <smiles>CN1C(Cc2ccccc2)C(=O)Nc2ccccc2C1=O</smiles> is A 1,4-benzodiazepinone that is 3,4-dihydro-1,4-benzodiazepine-2,5-dione substituted at position 4 by a methyl group and at position 3 by a benzyl group. It is also related to or classified as 1,4-benzodiazepinone.
The molecule <smiles>[H][C@]12CC[C@H](C)C3=C1[C@@](O)(OC3=O)[C@@]1(C)CC(C)=C[C@@]1([H])C[C@@H]2C</smiles> is A terpene lactone that is 3,4,5,5a,6,7,7a,10,10a,10b-decahydro-2H-1-oxabenzo[cd]cyclopenta[h]azulen-2-one substituted by a hydroxy group at position 10b and methyl groups at positions 3, 6, 9 and 10a. It is isolated from the West Indian gorgonian octocoral Pseudopterogorgia elisabethae and exhibits antitubercular and antimalarial activity. It has the role of metabolite. It has the role of antitubercular agent. It has the role of antimalarial. It is also related to or classified as tertiary alcohol . It is also related to or classified as terpene lactone, organic heterotetracyclic compound.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino nonasaccharide comprised of a sequence of N-acetyl-alpha-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked (1->4), (1->4), (1->3), (1->4), (1->3) and (1->4), with alpha-L-fucosyl residues linked (1->3) both to the N-acetyl-alpha-D-glucosamine residue at the reducing end and the one proximal to it in the sequence. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino nonasaccharide.
The molecule <smiles>[H][C@@]12OC(=O)C(=C)[C@@]1([H])[C@H](OC(=O)C(C)C)C(=O)[C@@H](C)C[C@H](O)C[C@](C)(O)[C@H]2OC(=O)C(C)C</smiles> is A germacranolide isolated from the aerial parts of Carpesium divaricatum. It exhibits cytotoxicity against the human tumor cells, A-549 (nonsmall cell lung), SK-OV-3 (ovary), SK-MEL-2 (skin), XF-498 (central nervous system) and HCT-15 (colon). It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as diol . It is also related to or classified as tertiary alcohol . It is also related to or classified as secondary alcohol . It is also related to or classified as cyclic ketone, germacranolide.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> is A linear amino heptasaccharide comprising N-acetyl-beta-D-glucosamine at the reducing end with an N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety at the 4-position. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino heptasaccharide.
The molecule <smiles>[H][C@@]12OC(=O)C(=C)[C@@]1([H])[C@H](OC(=O)C(C)C)C(=O)[C@@H](C)C[C@H](O)C[C@](C)(O)[C@H]2OC(=O)C(\C)=C/C</smiles> is A germacranolide isolated from the aerial parts of Carpesium divaricatum. It exhibits cytotoxicity against the human tumor cells, A-549 (nonsmall cell lung), SK-OV-3 (ovary), SK-MEL-2 (skin), XF-498 (central nervous system) and HCT-15 (colon). It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as diol . It is also related to or classified as tertiary alcohol . It is also related to or classified as secondary alcohol .  It is also related to or classified as enoate ester . It is also related to or classified as cyclic ketone, germacranolide.