introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a long-chain, polyunsaturated fatty acid composed of 9-octadecenoic acid having a terminal alkyne group and a 9,10-cyclopropenyl group. It has a role as a mitogen. It is a cyclopropenyl fatty acid, an acetylenic fatty acid, a polyunsaturated fatty acid, a long-chain fatty acid and a terminal acetylenic compound.
IUPAC name: 7-(2-non-8-ynylcyclopropen-1-yl)heptanoic acid
SMILES: C#CCCCCCCCC1=C(CCCCCCC(=O)O)C1
SELFIES: [C][#C][C][C][C][C][C][C][C][C][=C][Branch1][N][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Ring1][N]
InChI: InChI=1S/C19H30O2/c1-2-3-4-5-6-7-10-13-17-16-18(17)14-11-8-9-12-15-19(20)21/h1H,3-16H2,(H,20,21)
Topological polar surface area: 37.3
XLogP: 5.5
The molecule is a nucleotide-sugar oxoanion that is the dianion of dTDP-alpha-D-glucose arising from deprotonation of both OH groups of the diphosphate. It has a role as a human metabolite. It is a conjugate base of a dTDP-alpha-D-glucose.
IUPAC name: [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)nc1[O-]
SELFIES: [C][C][=C][N][Branch2][Branch1][Ring2][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][=Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][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][O][Ring2][Ring1][O][C][=Branch1][C][=O][N][=C][Ring2][Ring2][C][O-1]
InChI: InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/p-2/t7-,8+,9+,10+,11+,12-,13+,15+/m0/s1
Topological polar surface area: 277.0
XLogP: -5.7
The molecule is a retinal which contains an additional double bond between the 3 and 4 positions of the six-membered ring, and in which all of the double bonds in the side chain have the E-configuration.
IUPAC name: (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenal
SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CC=C1
SELFIES: [C][C][=C][Branch1][P][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C20H26O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,15H,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
Topological polar surface area: 17.1
XLogP: 5.6
The molecule is a member of the class of azabicycloalkanes that is 1-azabicyclo[3.2.0]heptan-7-one substituted at positions 3 and 6 by (2-aminoethyl)thio and methyl groups respectively. It is a beta-lactam, an aliphatic sulfide, an azabicycloalkane and a primary amino compound.
IUPAC name: 3-(2-aminoethylsulfanyl)-6-methyl-1-azabicyclo[3.2.0]heptan-7-one
SMILES: CC1C(=O)N2CC(SCCN)CC12
SELFIES: [C][C][C][=Branch1][C][=O][N][C][C][Branch1][Branch1][S][C][C][N][C][C][Ring1][N][Ring1][=Branch2]
InChI: InChI=1S/C9H16N2OS/c1-6-8-4-7(13-3-2-10)5-11(8)9(6)12/h6-8H,2-5,10H2,1H3
Topological polar surface area: 71.6
XLogP: 0.0
The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (4-coumaroyl)acetyl-CoA; major species at pH 7.3. It is a conjugate base of a (4-coumaroyl)acetyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(E)-5-(4-hydroxyphenyl)-3-oxopent-4-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)/C=C/c1ccc([O-])cc1
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C32H44N7O19P3S/c1-32(2,27(45)30(46)35-10-9-22(42)34-11-12-62-23(43)13-20(41)8-5-18-3-6-19(40)7-4-18)15-55-61(52,53)58-60(50,51)54-14-21-26(57-59(47,48)49)25(44)31(56-21)39-17-38-24-28(33)36-16-37-29(24)39/h3-8,16-17,21,25-27,31,40,44-45H,9-15H2,1-2H3,(H,34,42)(H,35,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-4/b8-5+/t21-,25-,26-,27+,31-/m1/s1
Topological polar surface area: 438.0
XLogP: -4.4
The molecule is a cresol that consists of toluene substituted by a hydroxy group at position 4. It is a metabolite of aromatic amino acid metabolism produced by intestinal microflora in humans and animals. It has a role as a uremic toxin, a human metabolite and an Escherichia coli metabolite.
IUPAC name: 4-methylphenol
SMILES: Cc1ccc(O)cc1
SELFIES: [C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
Topological polar surface area: 20.2
XLogP: 1.9
The molecule is an organic heterotetracyclic compound that is 1,3-dihydro-2H-1-benzazepin-2-one which shares its 4-5 bond with the 3-2 bond of 5-nitro-1H-indole. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an EC 2.7.11.26 (tau-protein kinase) inhibitor, an antineoplastic agent, an apoptosis inducer and an anti-HIV-1 agent. It is a C-nitro compound, an organic heterotetracyclic compound and a member of caprolactams. It derives from a paullone.
IUPAC name: 9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one
SMILES: O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CC(O)=Nc1ccccc1-3
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][=C][NH1][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C]
InChI: InChI=1S/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)
Topological polar surface area: 90.7
XLogP: 2.4
The molecule is a long-chain fatty acid anion that is the conjugate base of 12-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a conjugate base of a 12-PAHSA.
IUPAC name: 12-hexadecanoyloxyoctadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C34H66O4/c1-3-5-7-9-10-11-12-13-14-15-20-23-27-31-34(37)38-32(28-24-8-6-4-2)29-25-21-18-16-17-19-22-26-30-33(35)36/h32H,3-31H2,1-2H3,(H,35,36)/p-1
Topological polar surface area: 66.4
XLogP: 14.9
The molecule is a glycosylsphingoid consisting of sphingosine having a beta-D-galactosyl residue attached at the 1-position. It has a role as a human metabolite. It derives from a sphing-4-enine and a sphingosine. It is a conjugate base of a psychosine(1+).
IUPAC name: (2R,3R,4S,5R,6R)-2-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@@H1][Branch1][C][N][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]
InChI: InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1
Topological polar surface area: 146.0
XLogP: 3.7
The molecule is an L-phenylalanine derivative that is N-(2,6-dichlorobenzoyl)-L-phenylalanine carrying an additional 1,6-dimethyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl substituent at position 4 on the phenyl ring. It is a L-phenylalanine derivative, a N-acyl-L-amino acid, a pyridone and an organofluorine compound.
IUPAC name: (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)pyridin-3-yl]phenyl]propanoic acid
SMILES: Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](N=C(O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)n1C
SELFIES: [C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch2][Ring2][Branch2][C][=C][C][=C][Branch2][Ring1][N][C][C@H1][Branch2][Ring1][C][N][=C][Branch1][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][P][C]
InChI: InChI=1S/C24H19Cl2F3N2O4/c1-12-10-15(24(27,28)29)19(22(33)31(12)2)14-8-6-13(7-9-14)11-18(23(34)35)30-21(32)20-16(25)4-3-5-17(20)26/h3-10,18H,11H2,1-2H3,(H,30,32)(H,34,35)/t18-/m0/s1
Topological polar surface area: 86.7
XLogP: 5.0
The molecule is an organosulfate oxoanion that is the conjugate base of octyl hydrogen sulfate. Isolated from Daphnia pulex, it induces morphological changes of phytoplankton Scenedesmus gutwinskii. It has a role as a Daphnia pulex metabolite, a kairomone and a marine metabolite. It is a conjugate base of an octyl hydrogen sulfate.
IUPAC name: octyl sulfate
SMILES: CCCCCCCCOS(=O)(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
InChI: InChI=1S/C8H18O4S/c1-2-3-4-5-6-7-8-12-13(9,10)11/h2-8H2,1H3,(H,9,10,11)/p-1
Topological polar surface area: 74.8
XLogP: 2.5
The molecule is a member of the class of benzotriazines that is 1,2-dihydro-1,2,4-benzotriazine bearing a dimethylamino substitutent at position 3 and a methyl substituent at position 7 and in which the nitrogens at positions 1 and 2 are both acylated by a carboxy group of propylmalonic acid. It has a role as a uricosuric drug and a non-steroidal anti-inflammatory drug. It derives from a hydride of a 1,2,4-benzotriazine.
IUPAC name: 5-(dimethylamino)-9-methyl-2-propylpyrazolo[1,2-a][1,2,4]benzotriazine-1,3-dione
SMILES: CCCC1C(=O)N2C(N(C)C)=Nc3ccc(C)cc3N2C1=O
SELFIES: [C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][Ring1][=C][C][Ring2][Ring1][C][=O]
InChI: InChI=1S/C16H20N4O2/c1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h7-9,11H,5-6H2,1-4H3
Topological polar surface area: 56.2
XLogP: 4.0
The molecule is an amino disaccharide that is 2-acetamido-beta-D-glucopyranose in which the hydroxy group at position 6 has been glycosylated by an alpha-D-galactopyranosyl group. It is an amino disaccharide, a member of acetamides and an alpha-D-galactoside. It derives from a N-acetyl-beta-D-glucosamine.
IUPAC name: N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][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][O][C@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C14H25NO11/c1-4(17)15-7-10(20)9(19)6(25-13(7)23)3-24-14-12(22)11(21)8(18)5(2-16)26-14/h5-14,16,18-23H,2-3H2,1H3,(H,15,17)/t5-,6-,7-,8+,9-,10-,11+,12-,13-,14+/m1/s1
Topological polar surface area: 198.0
XLogP: -4.7
The molecule is the tetracation of PoPo-1 dye. It has a role as a fluorochrome. It is a pyridinium ion, a benzoxazolium ion, a quaternary ammonium ion and a cyanine dye.
IUPAC name: 3-[dimethyl-[3-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(E,3Z)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium
SMILES: Cn1c(C=CC=C2C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN3C=CC(=CC=Cc4[o+]c5ccccc5n4C)C=C3)C=C2)[o+]c2ccccc21
SELFIES: [C][N][C][Branch2][=Branch1][Ring2][C][=C][C][=C][C][=C][N][Branch2][Branch1][Branch1][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][N][C][=C][C][=Branch2][Ring1][C][=C][C][=C][C][=O+1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring2][Branch2][=O+1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Branch1][Ring2]
InChI: InChI=1S/C45H58N6O2/c1-46-40-18-7-9-20-42(40)52-44(46)22-11-16-38-24-30-48(31-25-38)28-13-34-50(3,4)36-15-37-51(5,6)35-14-29-49-32-26-39(27-33-49)17-12-23-45-47(2)41-19-8-10-21-43(41)53-45/h7-12,16-27,30-33H,13-15,28-29,34-37H2,1-6H3/q+4
Topological polar surface area: 32.7
XLogP: 7.9
The molecule is a hydroxy monocarboxylic acid anion. It derives from a hexanoate. It is a conjugate base of a 3-hydroxyhexanoic acid.
IUPAC name: 3-hydroxyhexanoate
SMILES: CCCC(O)CC(=O)[O-]
SELFIES: [C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H12O3/c1-2-3-5(7)4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/p-1
Topological polar surface area: 60.4
XLogP: 1.0
The molecule is a straight-chain fatty acid that is heptadecanoic acid with a terminal double bond and a triple bond at position 12. Isolated from the twigs of Scleropyrum wallichianum, it exhibits antimycobacterial and antiplasmodial activities. It has a role as a metabolite, an antiplasmodial drug and an antimycobacterial drug. It is an acetylenic fatty acid, a long-chain fatty acid and a straight-chain fatty acid.
IUPAC name: heptadec-16-en-12-ynoic acid
SMILES: C=CCCC#CCCCCCCCCCCC(=O)O
SELFIES: [C][=C][C][C][C][#C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2H,1,3-4,7-16H2,(H,18,19)
Topological polar surface area: 37.3
XLogP: 6.0
The molecule is a glycosyloxyflavone that is 4',5,7-trihydroxy-3-methoxyflavone attached to a rutionsyl residue at position 7. It is isolated from the whole plant of Lepisorus contortus. It has a role as a metabolite. It is a glycosyloxyflavone, a disaccharide derivative, a rutinoside, a dihydroxyflavone and a monomethoxyflavone. It derives from a kaempferol.
IUPAC name: 5-hydroxy-2-(4-hydroxyphenyl)-3-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
SMILES: COc1c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O
SELFIES: [C][O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch2][Ring2][=Branch2][O][C@@H1][O][C@H1][Branch2][Ring1][Branch1][C][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][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][=N][C][Ring2][Ring2][Branch2][=O]
InChI: InChI=1S/C28H32O15/c1-10-18(31)21(34)23(36)27(40-10)39-9-16-19(32)22(35)24(37)28(43-16)41-13-7-14(30)17-15(8-13)42-25(26(38-2)20(17)33)11-3-5-12(29)6-4-11/h3-8,10,16,18-19,21-24,27-32,34-37H,9H2,1-2H3/t10-,16+,18-,19+,21+,22-,23+,24+,27+,28+/m0/s1
Topological polar surface area: 234.0
XLogP: -0.6
The molecule is a dihydroagarofuran sesquiterpenoid that consists of dihydroagarofuran substituted by a acetyloxy group at position 1, benzyloxy groups at positions 6, 9 and 15 and a hydroxy group at position 2. It is isolated from the roots of Microtropis fokienensis and exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is a dihydroagarofuran sesquiterpenoid, an acetate ester, a benzoate ester, an organic heterotricyclic compound, a bridged compound and a secondary alcohol.
IUPAC name: [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7,12-dibenzoyloxy-4-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate
SMILES: CC(=O)O[C@H]1[C@@H](O)C[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]12COC(=O)c1ccccc1)[C@H]3OC(=O)c1ccccc1
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][C][C@][O][C][Branch1][C][C][Branch1][C][C][C@H1][Branch2][Ring2][#Branch1][C][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring2][Ring1][Branch2][Ring2][Ring1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring2][Ring1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C38H40O10/c1-23-20-29(40)32(45-24(2)39)37(22-44-33(41)25-14-8-5-9-15-25)30(46-34(42)26-16-10-6-11-17-26)21-28-31(38(23,37)48-36(28,3)4)47-35(43)27-18-12-7-13-19-27/h5-19,23,28-32,40H,20-22H2,1-4H3/t23-,28-,29+,30+,31-,32+,37-,38-/m1/s1
Topological polar surface area: 135.0
XLogP: 5.9
The molecule is a stilbenoid that is the (2R,3S)-cis-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of cis-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a cis-resveratrol. It is an enantiomer of a (2S,3R)-cis-epsilon-viniferin.
IUPAC name: 5-[(2R,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
SMILES: Oc1ccc(/C=C\c2cc(O)cc3c2[C@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O3)cc1
SELFIES: [O][C][=C][C][=C][Branch2][Ring2][P][/C][=C][\C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@H1][Branch1][#C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][P]
InChI: InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1-/t27-,28-/m0/s1
Topological polar surface area: 110.0
XLogP: 5.4
The molecule is an anthraquinone that is anthracene-9,10-dione substituted by a 3-acetyl-4,6-dihydroxy-2-methoxyphenyl moiety at position 1, hydroxy groups at positions 4 and 5 and a hydroxymethyl group at position 2. Isolated from the roots of Bulbine frutescens, it exhibits antiplasmodial and antitrypanosomal activities. It has a role as a metabolite, an antiplasmodial drug and a trypanocidal drug. It is a polyphenol, a monomethoxybenzene, a methyl ketone, an aromatic ketone, a dihydroxyanthraquinone, a ring assembly and a member of resorcinols.
IUPAC name: 1-(3-acetyl-4,6-dihydroxy-2-methoxyphenyl)-4,5-dihydroxy-2-(hydroxymethyl)anthracene-9,10-dione
SMILES: COc1c(C(C)=O)c(O)cc(O)c1-c1c(CO)cc(O)c2c1C(=O)c1cccc(O)c1C2=O
SELFIES: [C][O][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][O][C][=C][Branch1][Ring1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][N][=O]
InChI: InChI=1S/C24H18O9/c1-9(26)16-14(29)7-15(30)20(24(16)33-2)17-10(8-25)6-13(28)19-21(17)22(31)11-4-3-5-12(27)18(11)23(19)32/h3-7,25,27-30H,8H2,1-2H3
Topological polar surface area: 162.0
XLogP: 2.9
The molecule is a polyanionic polymer obtained by deprotonation of the carboxy groups of glucuronoxylan 4-O-methyl-D-glucuronate. Major microspecies at pH 7.3 It is a polyanionic polymer and a carbohydrate acid derivative anion. It is a conjugate base of a glucuronoxylan 4-O-methyl-D-glucuronate.
IUPAC name: (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4S,5R)-4-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-3-methoxyoxane-2-carboxylate
SMILES: CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O[C@@H]3CO[C@@H](O)[C@H](O)[C@H]3O)OC[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)O[C@@H]1C(=O)[O-]
SELFIES: [C][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][S][O][C@H1][C@H1][Branch1][P][O][C@@H1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][O][C][C@@H1][Branch1][P][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@@H1][Ring2][Ring1][#Branch2][O][O][C@@H1][Ring2][Ring2][Ring2][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C22H36O19/c1-34-15-11(27)14(30)21(41-17(15)18(31)32)40-16-10(26)7(38-20-13(29)8(24)5(23)2-36-20)4-37-22(16)39-6-3-35-19(33)12(28)9(6)25/h5-17,19-30,33H,2-4H2,1H3,(H,31,32)/p-1/t5-,6-,7-,8+,9+,10+,11-,12-,13-,14-,15+,16-,17+,19-,20+,21+,22+/m1/s1
Topological polar surface area: 296.0
XLogP: -6.3
The molecule is a selenium oxoanion. It is a conjugate base of a selenic acid. It is a conjugate acid of a selenate.
IUPAC name: hydrogen selenate
SMILES: O=[Se](=O)([O-])O
SELFIES: [O][=Se][=Branch1][C][=O][Branch1][C][O-1][O]
InChI: InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)/p-1
Topological polar surface area: 77.4
The molecule is a glycerophosphoinositol that is 1-D-myo-inositol substituted at position 1 by an archaetidyl group. It is an ether lipid and a glycerophosphoinositol. It derives from a 2,3-di-O-phytanyl-sn-glycerol. It is a conjugate acid of a 1-archaetidyl-D-myo-inositol(1-).
IUPAC name: [(2S)-2,3-bis[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
SELFIES: [C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C][C][O][C][C@@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][O][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C49H99O11P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-57-33-43(34-59-61(55,56)60-49-47(53)45(51)44(50)46(52)48(49)54)58-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-54H,11-34H2,1-10H3,(H,55,56)/t37-,38-,39-,40-,41-,42-,43+,44?,45-,46+,47-,48-,49?/m1/s1
Topological polar surface area: 175.0
XLogP: 13.4
The molecule is a member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which three of the ring hydrogens are replaced by aziridin-1-yl groups. It has a role as an alkylating agent and an antineoplastic agent. It is a member of aziridines and a member of 1,4-benzoquinones.
IUPAC name: 2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILES: O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
SELFIES: [O][=C][C][=C][Branch1][=Branch1][N][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][Branch1][=Branch1][N][C][C][Ring1][Ring1][=C][Ring1][=N][N][C][C][Ring1][Ring1]
InChI: InChI=1S/C12H13N3O2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h7H,1-6H2
Topological polar surface area: 43.2
XLogP: -0.1
The molecule is a sphingoid obtained by formal oxidation of the 3-hydroxy group of hexadecasphinganine. It is a conjugate base of a 3-dehydrohexadecasphinganine(1+).
IUPAC name: (2S)-2-amino-1-hydroxyhexadecan-3-one
SMILES: CCCCCCCCCCCCCC(=O)[C@@H](N)CO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][O]
InChI: InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)15(17)14-18/h15,18H,2-14,17H2,1H3/t15-/m0/s1
Topological polar surface area: 63.3
XLogP: 4.6