introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a tetracyclic diterpenoid isolated from the whole plant of Euphorbia decipiens and exhibits inhibitory activity against prolyl endopeptidase (EC 3.4.21.26). It has a role as a metabolite and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a butyrate ester, a tetracyclic diterpenoid, a benzoate ester, an acetate ester, a cyclic ether, a bridged compound and a lactol.
IUPAC name: [(1R,2R,3R,4S,5S,7R,8R,9S,10R,11S,14R)-7,14-diacetyloxy-4-butanoyloxy-8,9-dihydroxy-5,9-dimethyl-11-prop-1-en-2-yl-16-oxatetracyclo[6.6.2.01,10.03,7]hexadec-12-en-2-yl] benzoate
SMILES: C=C(C)[C@H]1C=C[C@@H](OC(C)=O)[C@]23CO[C@](O)([C@@](C)(O)[C@H]12)[C@@]1(OC(C)=O)C[C@H](C)[C@H](OC(=O)CCC)[C@@H]1[C@H]3OC(=O)c1ccccc1
SELFIES: [C][=C][Branch1][C][C][C@H1][C][=C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][C][O][C@][Branch1][C][O][Branch1][=N][C@@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][P][Ring1][=Branch2][C@@][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@H1][Branch1][C][C][C@H1][Branch1][=Branch2][O][C][=Branch1][C][=O][C][C][C][C@@H1][Ring1][S][C@H1][Ring2][Ring1][#Branch2][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C35H44O11/c1-8-12-26(38)44-28-20(4)17-34(46-22(6)37)27(28)30(45-31(39)23-13-10-9-11-14-23)33-18-42-35(34,41)32(7,40)29(33)24(19(2)3)15-16-25(33)43-21(5)36/h9-11,13-16,20,24-25,27-30,40-41H,2,8,12,17-18H2,1,3-7H3/t20-,24+,25+,27+,28-,29-,30+,32-,33+,34+,35+/m0/s1
Topological polar surface area: 155.0
XLogP: 4.1
The molecule is a member of the class of xanthones that is 9H-xanthene substituted by a methyl group at position 6, hydroxy groups at positions 3 and 8, an oxo group at position 9 and a methoxy carbonyl at position 1. It has been isolated from Microdiplodia species and Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of xanthones, a polyphenol, an aromatic ester and a methyl ester.
IUPAC name: methyl 3,8-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylate
SMILES: COC(=O)c1cc(O)cc2oc3cc(C)cc(O)c3c(=O)c12
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Ring2][Ring1][C][=Ring1][=N]
InChI: InChI=1S/C16H12O6/c1-7-3-10(18)14-11(4-7)22-12-6-8(17)5-9(16(20)21-2)13(12)15(14)19/h3-6,17-18H,1-2H3
Topological polar surface area: 93.1
XLogP: 3.0
The molecule is a triterpenoid saponin that consists of urs-11-ene substituted by an epoxy group across positions 13 and 28, a hydroxy groups at position 16 and 23 and a beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-fucopyranosyloxy group at position 3 (the 3beta,16alpha stereoisomer). Isolated from the fruits of Bupleurum rotundifolium, it exhibits antiproliferative activity against cancer cells. It has a role as an antineoplastic agent and a plant metabolite. It is a bridged compound, a cyclic ether, a hexacyclic triterpenoid, a trisaccharide derivative and a triterpenoid saponin. It derives from a hydride of an ursane.
IUPAC name: (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,9R,10S,13S,14R,17S,18R,19S,20R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
SMILES: C[C@H]1[C@H](C)CC[C@]23CO[C@@]4(C=C[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@H]7O[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@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@H]13
SELFIES: [C][C@H1][C@H1][Branch1][C][C][C][C][C@][C][O][C@@][Branch2][Branch2][Branch1][C][=C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch2][Branch1][=Branch1][O][C@@H1][O][C@H1][Branch1][C][C][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][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@@][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Ring2][Ring2][=Branch2][C][C][C@@][Ring2][Ring2][=N][Branch1][C][C][C@][Ring2][Branch1][C][Branch1][C][C][C][C@H1][Ring2][Branch1][Branch2][O][C@H1][Ring2][Branch1][#C][Ring2][Branch1][#Branch2]
InChI: InChI=1S/C47H76O17/c1-21-8-14-46-20-59-47(38(46)22(21)2)15-10-27-42(4)12-11-29(43(5,19-49)26(42)9-13-44(27,6)45(47,7)16-28(46)51)62-40-36(33(55)30(52)23(3)60-40)64-41-37(34(56)32(54)25(17-48)61-41)63-39-35(57)31(53)24(50)18-58-39/h10,15,21-41,48-57H,8-9,11-14,16-20H2,1-7H3/t21-,22+,23-,24-,25-,26-,27-,28-,29+,30+,31+,32-,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43+,44-,45+,46+,47+/m1/s1
Topological polar surface area: 267.0
XLogP: 1.0
The molecule is a quinoxaline derivative used as systemic herbicide for annual and perennial grasses. It has a role as a xenobiotic, an environmental contaminant, an agrochemical and a phenoxy herbicide. It is an aromatic ether, an organochlorine compound, a quinoxaline derivative, a carboxylic ester and an oxime O-ether.
IUPAC name: 2-(propan-2-ylideneamino)oxyethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate
SMILES: CC(C)=NOCCOC(=O)[C@@H](C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1
SELFIES: [C][C][Branch1][C][C][=N][O][C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][=C][N][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3/t15-/m1/s1
Topological polar surface area: 92.1
XLogP: 4.6
The molecule is an isopimarane diterpenoid that is isopimarane in which the ethyl subtituent at position 13 has undergone formal dehydrogenation to the corresponding vinyl group, and in which the hydrogen at position 8 has been replaced by a hydroxy group. It has been found in the leaves of several plants, including Cryptomeria japonica and Isodon rubescens. It has a role as a plant metabolite, a volatile oil component and an antioxidant. It is an isopimarane diterpenoid, a carbotricyclic compound, a tertiary alcohol and an olefinic compound.
IUPAC name: (4aS,4bR,7S,8aR,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-8a-ol
SMILES: C=C[C@@]1(C)CC[C@H]2[C@@](O)(CC[C@H]3C(C)(C)CCC[C@@]32C)C1
SELFIES: [C][=C][C@@][Branch1][C][C][C][C][C@H1][C@@][Branch1][C][O][Branch2][Ring1][Ring2][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][C][C][C@@][Ring1][Branch2][Ring1][=N][C][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C20H34O/c1-6-18(4)12-8-16-19(5)11-7-10-17(2,3)15(19)9-13-20(16,21)14-18/h6,15-16,21H,1,7-14H2,2-5H3/t15-,16+,18-,19-,20+/m0/s1
Topological polar surface area: 20.2
XLogP: 6.1
The molecule is a hydroxamic acid resulting from the formal condensation of the carboxy group of (Z)-11-methyldodec-2-enoic acid with the nitrogen of hydroxylamine.
IUPAC name: (Z)-N-hydroxy-11-methyldodec-2-enamide
SMILES: CC(C)CCCCCCC/C=C\C(O)=NO
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][C][C][/C][=C][\C][Branch1][C][O][=N][O]
InChI: InChI=1S/C13H25NO2/c1-12(2)10-8-6-4-3-5-7-9-11-13(15)14-16/h9,11-12,16H,3-8,10H2,1-2H3,(H,14,15)/b11-9-
Topological polar surface area: 49.3
XLogP: 4.3
The molecule is a trisaccharide in which three alpha-D-galactopyranuronic acid units are joined via (1->4)-linkages. It has a role as a bacterial xenobiotic metabolite. It is a carbohydrate acid and a trisaccharide.
IUPAC name: (2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3C(=O)O)O[C@@H]2C(=O)O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@H1][Branch2][Ring2][S][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Branch2][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][=Branch1][C][=O][O][O][C@@H1][Ring2][Ring1][Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][P][O]
InChI: InChI=1S/C18H26O19/c19-1-2(20)10(13(26)27)36-17(6(1)24)35-9-4(22)7(25)18(37-12(9)15(30)31)34-8-3(21)5(23)16(32)33-11(8)14(28)29/h1-12,16-25,32H,(H,26,27)(H,28,29)(H,30,31)/t1-,2+,3+,4+,5+,6+,7+,8+,9+,10-,11-,12-,16-,17-,18-/m0/s1
Topological polar surface area: 320.0
XLogP: -6.1
The molecule is a pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13 and substituted by hydroxy groups at the 3beta, 22beta and 24-positions. It derives from a hydride of an oleanane.
IUPAC name: (3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol
SMILES: CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
SELFIES: [C][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C@][Branch1][C][C][C][C][C@][Branch1][C][C][C][=Branch2][Ring2][C][=C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C@][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Ring1][O][C][C][C@][Ring1][#C][Ring2][Ring1][Ring2][C][C@@H1][Ring2][Ring1][#Branch2][C][Ring2][Ring1][S]
InChI: InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21+,22+,23-,24+,26+,27-,28+,29+,30+/m0/s1
Topological polar surface area: 60.7
XLogP: 7.0
The molecule is an amidobenzoic acid obtained by formal condensation of the carboxy group of [(4-methylbenzene-1-sulfonyl)oxy]acetic acid with the amino group of 4-amino-2-hydroxybenzoic acid. It has a role as a STAT3 inhibitor. It is a monohydroxybenzoic acid, a tosylate ester and an amidobenzoic acid.
IUPAC name: 2-hydroxy-4-[[2-(4-methylphenyl)sulfonyloxyacetyl]amino]benzoic acid
SMILES: Cc1ccc(S(=O)(=O)OCC(O)=Nc2ccc(C(=O)O)c(O)c2)cc1
SELFIES: [C][C][=C][C][=C][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][Branch1][C][O][=N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C16H15NO7S/c1-10-2-5-12(6-3-10)25(22,23)24-9-15(19)17-11-4-7-13(16(20)21)14(18)8-11/h2-8,18H,9H2,1H3,(H,17,19)(H,20,21)
Topological polar surface area: 138.0
XLogP: 3.0
The molecule is a peroxol that is cumene in which the alpha-hydrogen is replaced by a hydroperoxy group. It has a role as an oxidising agent, an environmental contaminant and a Mycoplasma genitalium metabolite. It derives from a hydride of a cumene.
IUPAC name: 2-hydroperoxypropan-2-ylbenzene
SMILES: CC(C)(OO)c1ccccc1
SELFIES: [C][C][Branch1][C][C][Branch1][Ring1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H12O2/c1-9(2,11-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3
Topological polar surface area: 29.5
XLogP: 1.7
The molecule is a hopanoid that is hop-22(29)-ene substituted by hydroxy groups at positions 7 and 15 respectively. It has been isolated from Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a pentacyclic triterpenoid and a diol.
IUPAC name: (3S,3aS,5S,5aR,5bR,6S,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-5,6-diol
SMILES: C=C(C)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5C[C@H](O)[C@@]4(C)[C@]3(C)[C@@H](O)C[C@@H]12
SELFIES: [C][=C][Branch1][C][C][C@H1][C][C][C@][Branch1][C][C][C@H1][C][C][C@@H1][C@@][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@@][Ring1][=C][Branch1][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][=N][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C30H50O2/c1-18(2)19-12-15-27(5)20(19)16-24(31)29(7)21(27)10-11-22-28(6)14-9-13-26(3,4)23(28)17-25(32)30(22,29)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22-,23+,24+,25+,27+,28-,29+,30+/m1/s1
Topological polar surface area: 40.5
XLogP: 8.7
The molecule is an organic heterotetracyclic compound obtained by intramolecular formation of a C-C bond between positions 8 and 5' of 2'-deoxyguanosine. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an aromatic amine, a bridged compound, a diol and an organic heterotetracyclic compound. It derives from a 2'-deoxyguanosine.
IUPAC name: (1R,11R,12S,13S)-5-amino-11,13-dihydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3(8),4,9-trien-7-one
SMILES: N=c1nc(O)c2nc3n(c2[nH]1)[C@H]1C[C@H](O)[C@H](O1)[C@@H]3O
SELFIES: [N][=C][N][=C][Branch1][C][O][C][N][=C][N][Branch1][#Branch1][C][=Ring1][Branch1][NH1][Ring1][#Branch2][C@H1][C][C@H1][Branch1][C][O][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Ring1][O][O]
InChI: InChI=1S/C10H11N5O4/c11-10-13-7-4(9(18)14-10)12-8-5(17)6-2(16)1-3(19-6)15(7)8/h2-3,5-6,16-17H,1H2,(H3,11,13,14,18)/t2-,3+,5-,6-/m0/s1
Topological polar surface area: 135.0
XLogP: -2.7
The molecule is a linear amino tetrasaccharide consisting of alpha-fucosyl, beta-galactosyl, beta-glucosaminyl, beta-galactosyl and glucose units connected via sequential (1->2)-, (1->3)-, (1->4)- and (1->4)-linkages. It is an amino pentasaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring2][#Branch2][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][O][C@@H1][Ring2][Ring1][Ring2][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][S][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][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C32H55NO25/c1-7-14(39)17(42)22(47)30(50-7)58-27-18(43)15(40)9(3-34)53-32(27)57-26-13(33-8(2)38)29(52-10(4-35)16(26)41)55-25-12(6-37)54-31(23(48)20(25)45)56-24-11(5-36)51-28(49)21(46)19(24)44/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16+,17+,18-,19+,20+,21+,22-,23+,24+,25-,26+,27+,28?,29-,30-,31-,32-/m0/s1
Topological polar surface area: 416.0
XLogP: -9.6
The molecule is a pentanone that is pentane carrying an oxo group at position 3. It has been isolated from Triatoma brasiliensis and Triatoma infestans. It has a role as an animal metabolite.
IUPAC name: pentan-3-one
SMILES: CCC(=O)CC
SELFIES: [C][C][C][=Branch1][C][=O][C][C]
InChI: InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3
Topological polar surface area: 17.1
XLogP: 0.9
The molecule is a triol that is pentane with the three hydroxy groups located at positions 1,3 and 5. It derives from a hydride of a pentane.
IUPAC name: pentane-1,3,5-triol
SMILES: OCCC(O)CCO
SELFIES: [O][C][C][C][Branch1][C][O][C][C][O]
InChI: InChI=1S/C5H12O3/c6-3-1-5(8)2-4-7/h5-8H,1-4H2
Topological polar surface area: 60.7
XLogP: -1.0
The molecule is an organic disodium salt having 2-{3-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-652(2-).
IUPAC name: disodium;2-[(E,3E)-3-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfonatopropyl)pyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
SMILES: CC1=CC(C)(C)N(CCCS(=O)(=O)O)c2cc3[o+]c(C(C)(C)C)cc(C=CC=C4N(CCCS(=O)(=O)[O-])c5ccc(S(=O)(=O)[O-])cc5C4(C)CCCC(=O)[O-])c3cc21.[Na+].[Na+]
SELFIES: [C][C][=C][C][Branch1][C][C][Branch1][C][C][N][Branch1][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=O+1][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Branch1][Ring2][C][=C][C][=C][N][Branch1][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][Branch1][C][C][C][C][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring2][Branch2][C][=C][Ring2][Ring2][N][Ring2][Branch1][=Branch2].[Na+1].[Na+1]
InChI: InChI=1S/C41H52N2O12S3.2Na/c1-27-26-40(5,6)43(19-11-21-57(49,50)51)34-25-35-31(24-30(27)34)28(22-37(55-35)39(2,3)4)12-8-13-36-41(7,17-9-14-38(44)45)32-23-29(58(52,53)54)15-16-33(32)42(36)18-10-20-56(46,47)48;;/h8,12-13,15-16,22-26H,9-11,14,17-21H2,1-7H3,(H3-,44,45,46,47,48,49,50,51,52,53,54);;/q;2*+1/p-2
Topological polar surface area: 250.0
The molecule is a member of the class of beta-carbolines that is beta-carboline substituted by a (2R)-2,3-dihydroxypropyl group at position 1. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a plant metabolite. It is a member of beta-carbolines and a diol. It derives from a hydride of a beta-carboline.
IUPAC name: (2R)-3-(9H-pyrido[3,4-b]indol-1-yl)propane-1,2-diol
SMILES: OC[C@H](O)Cc1nccc2c1[nH]c1ccccc12
SELFIES: [O][C][C@H1][Branch1][C][O][C][C][=N][C][=C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]
InChI: InChI=1S/C14H14N2O2/c17-8-9(18)7-13-14-11(5-6-15-13)10-3-1-2-4-12(10)16-14/h1-6,9,16-18H,7-8H2/t9-/m1/s1
Topological polar surface area: 69.1
XLogP: 1.3
The molecule is a preservative for cosmetics and toiletries containing two active ingredients, 1,2-dibromo-2,4-dicyanobutane and 2-phenoxyethanol in the ratio 1:4. It contains a 2-phenoxyethanol and a 2-bromo-2-(bromomethyl)pentanedinitrile.
IUPAC name: 2-bromo-2-(bromomethyl)pentanedinitrile;1-phenoxyethanol
SMILES: CC(O)Oc1ccccc1.CC(O)Oc1ccccc1.CC(O)Oc1ccccc1.CC(O)Oc1ccccc1.N#CCCC(Br)(C#N)CBr
SELFIES: [C][C][Branch1][C][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1].[C][C][Branch1][C][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1].[C][C][Branch1][C][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1].[C][C][Branch1][C][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1].[N][#C][C][C][C][Branch1][C][Br][Branch1][Ring1][C][#N][C][Br]
InChI: InChI=1S/4C8H10O2.C6H6Br2N2/c4*1-7(9)10-8-5-3-2-4-6-8;7-4-6(8,5-10)2-1-3-9/h4*2-7,9H,1H3;1-2,4H2
Topological polar surface area: 165.0
The molecule is an alkyl sulfate that is the mono(2-ethylhexyl) ester of sulfuric acid. It has a role as a surfactant and a carcinogenic agent. It derives from a 2-ethylhexan-1-ol. It is a conjugate acid of a 2-ethylhexyl sulfate(1-).
IUPAC name: 2-ethylhexyl hydrogen sulfate
SMILES: CCCCC(CC)COS(=O)(=O)O
SELFIES: [C][C][C][C][C][Branch1][Ring1][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C8H18O4S/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)
Topological polar surface area: 72.0
XLogP: 2.3
The molecule is a pentitol derivative that is 3-O-acetyl-1-deoxypentitol substituted by a 4-methoxyphenyl group at position 1. Isolated from the fermentation broth of Pseudomonas fluorescens and Pseudomonas putida, it exhibits anti-HSV-1 activity. It has a role as a metabolite and an anti-HSV-1 agent. It is a monomethoxybenzene, a triol, an acetate ester and a pentitol derivative.
IUPAC name: [1,2,4-trihydroxy-5-(4-methoxyphenyl)pentan-3-yl] acetate
SMILES: COc1ccc(CC(O)C(OC(C)=O)C(O)CO)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][Branch1][C][O][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][C][O][C][O][C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C14H20O6/c1-9(16)20-14(13(18)8-15)12(17)7-10-3-5-11(19-2)6-4-10/h3-6,12-15,17-18H,7-8H2,1-2H3
Topological polar surface area: 96.2
XLogP: 0.2
The molecule is a calcium salt with formula CCaO3. It has a role as an antacid, a food colouring, a food firming agent and a fertilizer. It is a calcium salt, a carbonate salt and a one-carbon compound.
IUPAC name: calcium;carbonate
SMILES: O=C([O-])[O-].[Ca+2]
SELFIES: [O][=C][Branch1][C][O-1][O-1].[Ca+2]
InChI: InChI=1S/CH2O3.Ca/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2
Topological polar surface area: 63.2
The molecule is a chloroamino acid that is L-threonine in which one of the hydrogens of the terminal methyl group has been replaced by a chlorine. It is a chloroamino acid, a L-threonine derivative and a non-proteinogenic L-alpha-amino acid.
IUPAC name: (2S,3S)-2-amino-4-chloro-3-hydroxybutanoic acid
SMILES: N[C@H](C(=O)O)[C@H](O)CCl
SELFIES: [N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][Cl]
InChI: InChI=1S/C4H8ClNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1
Topological polar surface area: 83.6
XLogP: -2.7
The molecule is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as capryl (decanoyl). It is a 1-O-acyl-sn-glycero-3-phosphocholine and a decanoate ester.
IUPAC name: [(2R)-3-decanoyloxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C18H38NO7P/c1-5-6-7-8-9-10-11-12-18(21)24-15-17(20)16-26-27(22,23)25-14-13-19(2,3)4/h17,20H,5-16H2,1-4H3/t17-/m1/s1
Topological polar surface area: 105.0
XLogP: 2.3
The molecule is a trichothecene antibiotic which incorporates a triester macrocyclic structure and an exocyclic methylene epoxide group. It is a trichothecene, a macrolide antibiotic, an epoxide, a macrotriolide and an organic heterotetracyclic compound.
IUPAC name: (1R,3R,8R,12S,13R,18E,20Z,24R,25S,26S)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione
SMILES: CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\C(=O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1
SELFIES: [C][C][=C][C@H1][O][C@@H1][C][C@H1][O][C][=Branch1][C][=O][/C][=C][\C][=C][\C][=Branch1][C][=O][O][C][C][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][O][C][C@@][Ring2][Ring1][#Branch2][Branch1][=Branch1][C][C][Ring2][Ring1][=C][C@][Ring2][Ring1][=Branch2][Branch1][C][C][C@][Ring2][Ring1][=N][C][O][Ring1][Ring1]
InChI: InChI=1S/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3/b6-4+,7-5-/t17-,18-,19-,20-,23+,25-,26-,27+/m1/s1
Topological polar surface area: 121.0
XLogP: 2.4
The molecule is a member of the class of azabicycloalkanes that is 1,3-diazabicyclo[2.2.0]hex-4-en-2-one substituted at position 6 by a 5-amino-5-methyl-2,4-dioxodihydropyrimidin-6-yl group. It has a role as a Mycoplasma genitalium metabolite. It is a pyrimidone, an aminopyrimidine and an azabicycloalkane.
IUPAC name: 5-amino-5-methyl-6-(2-oxo-1,3-diazabicyclo[2.2.0]hex-4-en-6-yl)-1,3-diazinane-2,4-dione
SMILES: CC1(N)C(O)=NC(O)=NC1C1C=C2N=C(O)N21
SELFIES: [C][C][Branch1][C][N][C][Branch1][C][O][=N][C][Branch1][C][O][=N][C][Ring1][=Branch2][C][C][=C][N][=C][Branch1][C][O][N][Ring1][Branch1][Ring1][#Branch1]
InChI: InChI=1S/C9H11N5O3/c1-9(10)5(12-7(16)13-6(9)15)3-2-4-11-8(17)14(3)4/h2-3,5H,10H2,1H3,(H,11,17)(H2,12,13,15,16)
Topological polar surface area: 117.0
XLogP: -2.5
The molecule is a benzenedicarboxylic acid cosisting of two carboxy groups at ortho positions. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a phthalate(1-) and a phthalate.
IUPAC name: phthalic acid
SMILES: O=C(O)c1ccccc1C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
Topological polar surface area: 74.6
XLogP: 0.7