introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is the dianion obtained by removal of two acidic protons from 2-phospho-L-lactic acid. It is a carboxylic acid dianion and an organophosphate oxoanion. It is a conjugate base of a 2-phospho-L-lactic acid.
IUPAC name: (2S)-2-[hydroxy(oxido)phosphoryl]oxypropanoate
SMILES: C[C@H](OP(=O)([O-])O)C(=O)[O-]
SELFIES: [C][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-2/t2-/m0/s1
Topological polar surface area: 110.0
XLogP: -1.0
The molecule is a member of the class of cyclitols that is valiolone in which the stererocentres at positions 2 and 5 have been inverted. It has a role as a bacterial metabolite. It is a cyclitol and an alicyclic ketone.
IUPAC name: (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)cyclohexan-1-one
SMILES: O=C1C[C@@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [O][=C][C][C@@][Branch1][C][O][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][O][O]
InChI: InChI=1S/C7H12O6/c8-2-7(13)1-3(9)4(10)5(11)6(7)12/h4-6,8,10-13H,1-2H2/t4-,5-,6+,7-/m1/s1
Topological polar surface area: 118.0
XLogP: -3.0
The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 3-aci-nitropropanoic acid. It is a conjugate base of a 3-aci-nitropropanoic acid. It is a tautomer of a 3-nitropropanoate.
IUPAC name: (3E)-3-[hydroxy(oxido)azaniumylidene]propanoate
SMILES: O=C([O-])CC=[N+]([O-])O
SELFIES: [O][=C][Branch1][C][O-1][C][C][=N+1][Branch1][C][O-1][O]
InChI: InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h2H,1H2,(H,5,6)(H,7,8)/p-1
Topological polar surface area: 89.1
XLogP: -0.2
The molecule is a trideoxyhexose carrying a single amino substituent at position 3 and deoxygenated at positions 2, 3 and 6. It is an amino monosaccharide and a trideoxyhexose derivative.
IUPAC name: (3R,4S,5S)-3-amino-4,5-dihydroxyhexanal
SMILES: C[C@H](O)[C@@H](O)[C@H](N)CC=O
SELFIES: [C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C][C][=O]
InChI: InChI=1S/C6H13NO3/c1-4(9)6(10)5(7)2-3-8/h3-6,9-10H,2,7H2,1H3/t4-,5+,6+/m0/s1
Topological polar surface area: 83.6
XLogP: -2.1
The molecule is a triterpenoid saponin that is composed of primulagenin A having a alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->2)]-alpha-L-arabinopyranosyl moiety attached to position 3 by a glycosidic linkage. It is isolated from the whole plants of Ardisia pusilla and exhibits cytotoxic activity against human gliboblastoma U251MG cells. It has a role as an antineoplastic agent and a plant metabolite. It is a tetrasaccharide derivative, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a primulagenin A.
IUPAC name: (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CO[C@@H](O[C@H]4CC[C@]5(C)[C@H]6CC=C7[C@@H]8CC(C)(C)CC[C@]8(CO)[C@H](O)C[C@@]7(C)[C@]6(C)CC[C@H]5C4(C)C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][=Branch2][=Branch2][O][C@H1][C@H1][Branch2][Branch2][Ring2][O][C@H1][C][O][C@@H1][Branch2][Branch1][#C][O][C@H1][C][C][C@][Branch1][C][C][C@H1][C][C][=C][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C][C][C@][Ring1][Branch2][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][C@@][Ring1][#C][Branch1][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C][C][C@H1][Ring2][Ring1][#Branch2][C][Ring2][Ring1][=C][Branch1][C][C][C][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Branch1][Ring1][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][=C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][Branch2][O]
InChI: InChI=1S/C53H88O21/c1-23-33(58)37(62)40(65)44(68-23)74-43-39(64)35(60)27(20-55)70-47(43)71-28-21-67-46(42(36(28)61)73-45-41(66)38(63)34(59)26(19-54)69-45)72-32-12-13-50(6)29(49(32,4)5)11-14-51(7)30(50)10-9-24-25-17-48(2,3)15-16-53(25,22-56)31(57)18-52(24,51)8/h9,23,25-47,54-66H,10-22H2,1-8H3/t23-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37+,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,50-,51+,52+,53+/m0/s1
Topological polar surface area: 337.0
XLogP: 1.1
The molecule is a fatty amide resulting from the formal condensation of palmitic acid with the primary amino group of 2-amino-3-(morpholin-4-yl)-1-phenylpropan-1-ol. It is a fatty amide, a secondary alcohol, a tertiary amino compound, a member of morpholines and a member of benzyl alcohols.
IUPAC name: N-(1-hydroxy-3-morpholin-4-yl-1-phenylpropan-2-yl)hexadecanamide
SMILES: CCCCCCCCCCCCCCCC(O)=NC(CN1CCOCC1)C(O)c1ccccc1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C29H50N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-28(32)30-27(25-31-21-23-34-24-22-31)29(33)26-18-15-14-16-19-26/h14-16,18-19,27,29,33H,2-13,17,20-25H2,1H3,(H,30,32)
Topological polar surface area: 61.8
XLogP: 7.4
The molecule is a ketoaldonic acid phosphate consisting of 3-deoxy-alpha-D-manno-oct-2-ulosonic acid carrying a phospho substituent at position 8. It is a carbohydrate acid derivative and a ketoaldonic acid phosphate. It derives from a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid. It is a conjugate acid of a 3-deoxy-alpha-D-manno-2-octulosonate-8-phosphate(3-).
IUPAC name: (2R,4R,5R,6R)-2,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-phosphonooxyethyl]oxane-2-carboxylic acid
SMILES: O=C(O)[C@@]1(O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)COP(=O)(O)O)O1
SELFIES: [O][=C][Branch1][C][O][C@@][Branch1][C][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#C][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring1][P]
InChI: InChI=1S/C8H15O11P/c9-3-1-8(14,7(12)13)19-6(5(3)11)4(10)2-18-20(15,16)17/h3-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/t3-,4-,5-,6-,8-/m1/s1
Topological polar surface area: 194.0
XLogP: -3.9
The molecule is a cobalamin in which the central cobalt atom has an oxidation state of +1. It has a role as a human metabolite, an Escherichia coli metabolite and a cofactor. It is a conjugate acid of a cob(I)alamin(1-).
IUPAC name: cobalt;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate
SMILES: CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=NC[C@@H](C)OP(=O)(O)O[C@H]1[C@@H](O)[C@@H]([n+]6c[nH]c7cc(C)c(C)cc76)O[C@@H]1CO)[C@H]5CC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=N)O)[C@@](C)(CC(=N)O)[C@@H]3CCC(=N)[O-])C(C)(C)[C@@H]2CCC(=N)[O-].[Co]
SELFIES: [C][C][=C][N][=C][Branch2][#Branch2][S][C][=C][N][=C][Branch2][=Branch2][C][C][Branch1][C][C][=C][N][C@@][Branch1][C][C][Branch2][=Branch1][=C][C@@H1][N][=C][Ring1][P][C@][Branch1][C][C][Branch2][Branch1][Branch2][C][C][C][Branch1][C][O][=N][C][C@@H1][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Ring2][N+1][=C][NH1][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Ring1][O][O][C@@H1][Ring1][P][C][O][C@H1][Ring2][Ring2][=Branch1][C][C][=Branch1][C][=N][O][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C@@H1][Ring2][Branch1][Branch1][C][C][C][=Branch1][C][=N][O][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C@@H1][Ring2][=Branch1][=Branch1][C][C][C][=Branch1][C][=N][O-1][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring2][#Branch1][Ring1][C][C][C][=Branch1][C][=N][O-1].[Co]
InChI: InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1
Topological polar surface area: 449.0
The molecule is a pyrimidine nucleobase that is uracil in which the hydrogen at position 5 is replaced by a methyl group. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a pyrimidine nucleobase and a pyrimidone.
IUPAC name: 5-methyl-1H-pyrimidine-2,4-dione
SMILES: Cc1cnc(O)nc1O
SELFIES: [C][C][=C][N][=C][Branch1][C][O][N][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
Topological polar surface area: 58.2
XLogP: -0.6
The molecule is an organic heterotricyclic compound that is isolated from the fermentation broth of Curvularia sp. RK97-F166. It has a role as a fungal metabolite. It is a cyclic hemiketal, a bridged compound, an organic heterotricyclic compound and a spiro-epoxide.
IUPAC name: (1S,2R,7S,9S,11S)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-11,2'-oxirane]-9,12-diol
SMILES: CC1=C[C@@H]2O[C@@]3(O)C[C@@]4(CO4)[C@](C)(C3O)[C@@]2(C)CC1
SELFIES: [C][C][=C][C@@H1][O][C@@][Branch1][C][O][C][C@@][Branch1][Branch1][C][O][Ring1][Ring1][C@][Branch1][C][C][Branch1][Branch1][C][Ring1][=Branch2][O][C@@][Ring1][=N][Branch1][C][C][C][C][Ring2][Ring1][C]
InChI: InChI=1S/C15H22O4/c1-9-4-5-12(2)10(6-9)19-15(17)7-14(8-18-14)13(12,3)11(15)16/h6,10-11,16-17H,4-5,7-8H2,1-3H3/t10-,11?,12-,13+,14+,15-/m0/s1
Topological polar surface area: 62.2
XLogP: 0.5
The molecule is a phosphatidylcholine 36:2 in which the acyl groups specified at positions 1 and 2 are (9Z,12Z)-octadecadienoyl and octadecanoyl respectively. It derives from a linoleic acid and an octadecanoic acid.
IUPAC name: [(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,42H,6-13,15,17-19,21,23-41H2,1-5H3/b16-14-,22-20-/t42-/m1/s1
Topological polar surface area: 111.0
XLogP: 14.0
The molecule is a member of the class of quinazolines that is quinazoline which is substituted by a 2-methylpiperidin-1-yl group at position 4. It is a member of quinazolines and a member of piperidines.
IUPAC name: 4-(2-methylpiperidin-1-yl)quinazoline
SMILES: CC1CCCCN1c1ncnc2ccccc12
SELFIES: [C][C][C][C][C][C][N][Ring1][=Branch1][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
InChI: InChI=1S/C14H17N3/c1-11-6-4-5-9-17(11)14-12-7-2-3-8-13(12)15-10-16-14/h2-3,7-8,10-11H,4-6,9H2,1H3
Topological polar surface area: 29.0
XLogP: 3.4
The molecule is an organic heterotricyclic compound that is a mycotoxin produced by Helminthosporium and other moulds which is cell permeable and a potent inhibitor of actin polymerisation and DNA synthesis. It has a role as a DNA synthesis inhibitor, a mycotoxin, an actin polymerisation inhibitor and an antineoplastic agent. It is a cytochalasin, an organic heterotricyclic compound, an alkaloid, a gamma-lactam, a tertiary alcohol, a secondary alcohol, a cyclic ketone, an acetate ester and a tertiary alpha-hydroxy ketone.
IUPAC name: [(1R,2R,3E,5R,7S,9E,12S,14S,15R,16S)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate
SMILES: C=C1[C@@H](O)C2/C=C/C[C@H](C)C(=O)[C@](C)(O)/C=C/[C@@H](OC(C)=O)[C@]23C(O)=N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C
SELFIES: [C][=C][C@@H1][Branch1][C][O][C][/C][=C][/C][C@H1][Branch1][C][C][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][C][O][/C][=C][/C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Ring2][Ring1][Ring1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][=N][C@@H1][Ring2][Ring2][Ring1][C]
InChI: InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+/t17-,18+,22?,23-,24+,25-,26+,29+,30+/m0/s1
Topological polar surface area: 113.0
XLogP: 2.7
The molecule is a 3-oxo Delta(4)-steroid that is estr-4-ene substituted by an oxo group at position 3, methyl groups at positions 2 and 17 and a beta-hydroxy group at position 17. It is a 3-oxo-Delta(4) steroid and a 17beta-hydroxy steroid. It derives from a hydride of an estrane.
IUPAC name: (2R,8R,9S,10R,13S,14S,17S)-17-hydroxy-2,13,17-trimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: C[C@@H]1C[C@H]2C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
SELFIES: [C][C@@H1][C][C@H1][C][=Branch1][=Branch1][=C][C][Ring1][=Branch1][=O][C][C][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][C@][Ring1][=Branch1][Branch1][C][C][O]
InChI: InChI=1S/C20H30O2/c1-12-10-16-13(11-18(12)21)4-5-15-14(16)6-8-19(2)17(15)7-9-20(19,3)22/h11-12,14-17,22H,4-10H2,1-3H3/t12-,14+,15-,16+,17+,19+,20+/m1/s1
Topological polar surface area: 37.3
XLogP: 3.5
The molecule is a epoxydocosatetraenoic acid obtained by formal epoxidation across the 16,17-double bond of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It has a role as a human xenobiotic metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,13Z,19Z)-16,17-epoxydocosatetraenoate.
IUPAC name: (7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-7,10,13-trienoic acid
SMILES: CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\CCCCCC(=O)O
SELFIES: [C][C][/C][=C][\C][C][O][C][Ring1][Ring1][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H34O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,12,14-15,20-21H,2,4,9-11,13,16-19H2,1H3,(H,23,24)/b7-5-,8-6-,14-3-,15-12-
Topological polar surface area: 49.8
XLogP: 5.8
The molecule is a member of the class of beta-carbolines that is 9H-beta-carbolin-2-ium substituted by a chloro group at position 6 and a methyl group at position 2. It is isolated from a fresh water cyanobacterium Nostoc 78-12A and acts as an inhibitor of butyrylcholinesterase. It has a role as a metabolite, an EC 3.1.1.8 (cholinesterase) inhibitor and an antimalarial. It is a member of beta-carbolines, an organochlorine compound, an organic cation and an alkaloid.
IUPAC name: 6-chloro-2-methyl-9H-pyrido[3,4-b]indol-2-ium
SMILES: Cn1ccc2c3cc(Cl)ccc3[nH+]c-2c1
SELFIES: [C][N][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=NH1+1][C][Ring1][#Branch2][=C][Ring1][=C]
InChI: InChI=1S/C12H9ClN2/c1-15-5-4-9-10-6-8(13)2-3-11(10)14-12(9)7-15/h2-7H,1H3/p+1
Topological polar surface area: 19.7
XLogP: 3.1
The molecule is dicarboxylate anion of 2-isopropylmaleic acid; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-isopropylmaleic acid.
IUPAC name: (Z)-2-propan-2-ylbut-2-enedioate
SMILES: CC(C)/C(=C/C(=O)[O-])C(=O)[O-]
SELFIES: [C][C][Branch1][C][C][/C][=Branch1][#Branch1][=C][/C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/p-2/b5-3-
Topological polar surface area: 80.3
XLogP: 2.0
The molecule is an organic heterohexacyclic compound that is deoxymorellin substituted by a methoxy group at position 7. Isolated from Garcinia hanburyi, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclic ether, a cyclic ketone, an organic heterohexacyclic compound, a member of phenols and a polycyclic cage. It derives from a morellin.
IUPAC name: (1S,2S,17R,19R)-12-hydroxy-17-methoxy-8,8,21,21-tetramethyl-5,19-bis(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione
SMILES: CO[C@@]12C=C3C(=O)c4c(O)c5c(c(CC=C(C)C)c4O[C@@]34[C@@H](C1)C(C)(C)O[C@@]4(CC=C(C)C)C2=O)OC(C)(C)C=C5
SELFIES: [C][O][C@@][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch2][Branch1][C][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][N][O][C@@][Ring1][P][C@@H1][Branch1][Branch1][C][Ring2][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][O][C@@][Ring1][Branch2][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][Ring2][Ring1][S][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]
InChI: InChI=1S/C34H40O7/c1-18(2)10-11-21-27-20(13-14-30(5,6)39-27)25(35)24-26(36)22-16-32(38-9)17-23-31(7,8)41-33(29(32)37,15-12-19(3)4)34(22,23)40-28(21)24/h10,12-14,16,23,35H,11,15,17H2,1-9H3/t23-,32-,33-,34+/m0/s1
Topological polar surface area: 91.3
XLogP: 6.5
The molecule is a glucosaminoglycan consisting of L-asparagine having the pentasaccharide alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc attached at the N(4)-position It is a glucosamine oligosaccharide, a glucosaminoglycan and a N(4)-glycosyl-L-asparagine.
IUPAC name: (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O)[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](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)O)[C@@H](CO)O[C@H]1N=C(O)C[C@H](N)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][#Branch1][Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][=C][O][C@@H1][O][C@H1][Branch2][Ring1][=Branch1][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][Ring2][Ring1][S][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][O][N][=C][Branch1][C][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Branch1][=Branch2][N][=C][Branch1][C][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C38H64N4O28/c1-9(47)40-18-23(53)30(14(6-45)63-33(18)42-17(49)3-11(39)34(60)61)68-35-19(41-10(2)48)24(54)31(15(7-46)66-35)69-38-29(59)32(70-37-28(58)26(56)21(51)13(5-44)65-37)22(52)16(67-38)8-62-36-27(57)25(55)20(50)12(4-43)64-36/h11-16,18-33,35-38,43-46,50-59H,3-8,39H2,1-2H3,(H,40,47)(H,41,48)(H,42,49)(H,60,61)/t11-,12+,13+,14+,15+,16+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28-,29-,30+,31+,32-,33+,35-,36-,37+,38-/m0/s1
Topological polar surface area: 517.0
XLogP: -13.7
The molecule is an ent-kaurane diterpenoid that is ent-kauran-19-oic acid in which a double bond is present at position 16(17); exhibits anticancer and anti-HIV 1 activity. It has a role as an anti-HIV-1 agent, an antineoplastic agent and a plant metabolite. It is a conjugate acid of an ent-kaur-16-en-19-oate.
IUPAC name: (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILES: C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3
SELFIES: [C][=C][C][C@@][C][C][C@H1][C@@][Branch1][C][C][Branch1][#C][C][C][C][C@@][Ring1][#Branch1][Branch1][C][C][C][=Branch1][C][=O][O][C@@H1][Ring1][#C][C][C][C@@H1][Ring2][Ring1][Ring2][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15+,16+,18-,19-,20-/m1/s1
Topological polar surface area: 37.3
XLogP: 5.4
The molecule is a cembrane diterpenoid isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone and a macrocycle.
IUPAC name: (4R,5E,7E,10E,13R)-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,7,10-tetraen-15-one
SMILES: CC1=C\C/C=C(\C)C[C@@H]2C=C(CC[C@H](C(C)C)/C=C/1)C(=O)O2
SELFIES: [C][C][=C][\C][/C][=C][Branch1][C][\C][C][C@@H1][C][=C][Branch1][S][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][/C][=C][-/Ring2][Ring1][C][C][=Branch1][C][=O][O][Ring1][=C]
InChI: InChI=1S/C20H28O2/c1-14(2)17-9-8-15(3)6-5-7-16(4)12-19-13-18(11-10-17)20(21)22-19/h6-9,13-14,17,19H,5,10-12H2,1-4H3/b9-8+,15-6+,16-7+/t17-,19-/m1/s1
Topological polar surface area: 26.3
XLogP: 5.0
The molecule is a mannosylated ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid. It derives from an Ins-1-P-Cer(d18:0/26:0).
IUPAC name: [(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][Branch1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C58H114NO16P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-48(62)59-45(46(61)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2)44-72-76(70,71)75-57-54(68)52(66)51(65)53(67)56(57)74-58-55(69)50(64)49(63)47(43-60)73-58/h45-47,49-58,60-61,63-69H,3-44H2,1-2H3,(H,59,62)(H,70,71)/t45-,46+,47+,49+,50-,51+,52+,53-,54+,55-,56+,57+,58-/m0/s1
Topological polar surface area: 285.0
XLogP: 14.5
The molecule is the dihydrate of a tris(1,10-phenanthroline)ruthenium(2+) dichloride salt. It has a role as a fluorochrome. It is an organic chloride salt and a hydrate. It contains a tris(1,10-phenanthroline)ruthenium(2+).
IUPAC name: 1,10-phenanthroline;ruthenium(2+);dichloride;dihydrate
SMILES: O.O.[Cl-].[Cl-].[Ru+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
SELFIES: [O].[O].[Cl-1].[Cl-1].[Ru+2].[C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][O].[C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][O].[C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][O]
InChI: InChI=1S/3C12H8N2.2ClH.2H2O.Ru/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;;;/h3*1-8H;2*1H;2*1H2;/q;;;;;;;+2/p-2
Topological polar surface area: 79.3