introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of xanthones that is methyl 9-oxo-2,9-dihydro-1H-xanthene-1-carboxylate substituted by hydroxy groups at positions 1, 2 and 8 (the 1R,2R stereoisomer). Isolated from Chaetomium globosum, it exhibits cytotoxicity towards human tumour cell lines. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a member of xanthones, a member of phenols and a methyl ester.
IUPAC name: methyl (1R,2R)-1,2,8-trihydroxy-9-oxo-2H-xanthene-1-carboxylate
SMILES: COC(=O)[C@@]1(O)c2c(oc3cccc(O)c3c2=O)C=C[C@H]1O
SELFIES: [C][O][C][=Branch1][C][=O][C@@][Branch1][C][O][C][=C][Branch1][P][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][O][=O][C][=C][C@H1][Ring1][P][O]
InChI: InChI=1S/C15H12O7/c1-21-14(19)15(20)10(17)6-5-9-12(15)13(18)11-7(16)3-2-4-8(11)22-9/h2-6,10,16-17,20H,1H3/t10-,15+/m1/s1
Topological polar surface area: 113.0
XLogP: 1.1
The molecule is a monoterpenoid indole alkaloid that is strychnine in which the hydrogen at position 16 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, an organic heteroheptacyclic compound, a delta-lactam and a hemiaminal. It derives from a strychnine.
IUPAC name: (4aR,5aR,8aS,13aS,15aS,15bR)-5a-hydroxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
SMILES: O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@]46O
SELFIES: [O][=C][C][C@@H1][O][C][C][=C][C][N][C][C][C@][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1][C@H1][Ring1][=Branch2][C@H1][Ring2][Ring1][Ring1][C@H1][Ring1][S][C][C@][Ring1][S][Ring1][=N][O]
InChI: InChI=1S/C21H22N2O3/c24-17-9-16-18-13-10-21(25)20(6-7-22(21)11-12(13)5-8-26-16)14-3-1-2-4-15(14)23(17)19(18)20/h1-5,13,16,18-19,25H,6-11H2/t13-,16-,18-,19-,20-,21+/m0/s1
Topological polar surface area: 53.0
XLogP: 1.8
The molecule is a bromophenol that is phenol in which the hydrogens at positions 2 and 4 have been replaced by bromines. It has a role as a marine metabolite and a flame retardant. It is a bromophenol and a dibromobenzene.
IUPAC name: 2,4-dibromophenol
SMILES: Oc1ccc(Br)cc1Br
SELFIES: [O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Br]
InChI: InChI=1S/C6H4Br2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
Topological polar surface area: 20.2
XLogP: 3.2
The molecule is a fatty alcohol 20:1 that is icosanol containing a double bond located at position 11 (the 11Z-geoisomer). It is a fatty alcohol 20:1 and a primary alcohol.
IUPAC name: (Z)-icos-11-en-1-ol
SMILES: CCCCCCCC/C=C\CCCCCCCCCCO
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C20H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h9-10,21H,2-8,11-20H2,1H3/b10-9-
Topological polar surface area: 20.2
XLogP: 8.5
The molecule is a fatty alcohol that is nonacosane substituted by a hydroxy group at position 10. It has a role as a plant metabolite. It derives from a hydride of a nonacosane.
IUPAC name: nonacosan-10-ol
SMILES: CCCCCCCCCCCCCCCCCCCC(O)CCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C29H60O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h29-30H,3-28H2,1-2H3
Topological polar surface area: 20.2
XLogP: 14.0
The molecule is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a pentasaccharide derivative, a resin glycoside and a decanoate ester. It derives from an isobutyric acid, a decanoic acid, a trans-cinnamic acid and a jalapinolic acid.
IUPAC name: [(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-(2-methylpropanoyloxy)-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] decanoate
SMILES: CCCCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]2[C@H]3OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O[C@H](O[C@H]2C)[C@@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)/C=C/c3ccccc3)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch2][Branch1][O][O][C@@H1][C@H1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C@H1][Branch1][=Branch1][C][C][C][C][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][#Branch1][O][C@H1][Ring2][Ring2][C][C][C@@H1][Ring2][Ring2][Ring1][O][O][C@@H1][Branch1][C][C][C@H1][Branch2][Ring2][N][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][O][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C@@H1][Branch1][S][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring2][Ring1][Branch2][O][C@H1][Ring2][=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]
InChI: InChI=1S/C69H110O25/c1-10-12-14-15-17-21-29-35-47(71)89-63-62(94-65-53(77)51(75)49(73)39(5)81-65)58(91-66-54(78)59(56(41(7)83-66)90-64(80)38(3)4)88-48(72)37-36-44-30-25-23-26-31-44)43(9)85-69(63)92-57-42(8)84-67-55(79)60(57)87-46(70)34-28-22-19-16-18-20-27-33-45(32-24-13-11-2)86-68-61(93-67)52(76)50(74)40(6)82-68/h23,25-26,30-31,36-43,45,49-63,65-69,73-79H,10-22,24,27-29,32-35H2,1-9H3/b37-36+/t39-,40+,41-,42-,43-,45-,49-,50-,51+,52-,53+,54+,55+,56-,57-,58-,59-,60-,61+,62+,63+,65-,66-,67-,68-,69-/m0/s1
Topological polar surface area: 339.0
XLogP: 9.5
The molecule is a member of the class of pyrazoles that is 1H-pyrazole in which the hydrogens at positions 3, 4, and 5 are replaced by N-(hydroxyacetyl)piperidin-4-yl, pyrimidin-4-yl and p-chlorophenyl groups, respectively. It is a member of pyrazoles, a member of pyrimidines, a N-acylpiperidine, a member of monochlorobenzenes and a primary alcohol.
IUPAC name: 1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
SMILES: O=C(CO)N1CCC(c2n[nH]c(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
SELFIES: [O][=C][Branch1][Ring1][C][O][N][C][C][C][Branch2][Ring1][=N][C][=N][NH1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][N][C][=C][C][=N][C][=N][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C20H20ClN5O2/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27/h1-5,8,12,14,27H,6-7,9-11H2,(H,24,25)
Topological polar surface area: 95.0
XLogP: 1.9
The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the carboxylic acid and phosphate functions of CMP-3-deoxy-beta-D-manno-octulosonic acid; major species at pH 7.3. It is a conjugate base of a CMP-3-deoxy-beta-D-manno-octulosonic acid.
IUPAC name: (2R,4R,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate
SMILES: N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O[C@@]3(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O)[C@H]2O)c([O-])n1
SELFIES: [N][=C][C][=C][N][Branch2][Branch1][#Branch1][C@@H1][O][C@H1][Branch2][Ring2][Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring1][#C][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][O][O][C][Branch1][C][O-1][=N][Ring2][Ring2][Ring1]
InChI: InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/p-2/t6-,7-,8-,10-,11-,12-,13-,14-,17-/m1/s1
Topological polar surface area: 297.0
XLogP: -5.6
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#29. It derives from an oscr#29. It is a conjugate acid of an oscr#29-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-17-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptadec-2-enethioate
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch2][Branch2][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][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][O][C@H1][Branch1][C][O][C][C@H1][Ring2][=Branch1][#Branch2][O]
InChI: InChI=1S/C44H76N7O21P3S/c1-29-30(52)24-31(53)43(69-29)66-22-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-34(55)76-23-21-46-33(54)19-20-47-41(58)38(57)44(2,3)26-68-75(64,65)72-74(62,63)67-25-32-37(71-73(59,60)61)36(56)42(70-32)51-28-50-35-39(45)48-27-49-40(35)51/h16,18,27-32,36-38,42-43,52-53,56-57H,4-15,17,19-26H2,1-3H3,(H,46,54)(H,47,58)(H,62,63)(H,64,65)(H2,45,48,49)(H2,59,60,61)/b18-16+/t29-,30+,31+,32+,36+,37+,38-,42+,43+/m0/s1
Topological polar surface area: 448.0
XLogP: 0.4
The molecule is a pyridochromene-derived monocarboxylic acid having an amino substituent at the 2-position, an oxo substituent at the 5-position and an isopropyl substituent at the 7-position. It has a role as an anti-allergic agent, an anti-ulcer drug and a non-steroidal anti-inflammatory drug. It is a pyridochromene and a monocarboxylic acid.
IUPAC name: 2-amino-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridine-3-carboxylic acid
SMILES: CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
SELFIES: [C][C][Branch1][C][C][C][=C][C][=C][O][C][=N][C][Branch1][C][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][Ring1][#C][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)
Topological polar surface area: 103.0
XLogP: 3.1
The molecule is a (3R)-3-hydroxybutanoic acid oligomer resulting from the formal intermolecular condensation of the hydroxy and carboxy groups of (3R)-3-hydroxybutanoic acid to give a chain in which four units of the monomer are linked together by three ester bonds. It has a role as a fungal metabolite. It derives from a (3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoic acid. It is a conjugate acid of a (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoate.
IUPAC name: (3R)-3-[(3R)-3-[(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoyl]oxybutanoyl]oxybutanoic acid
SMILES: C[C@H](CC(=O)O)OC(=O)C[C@@H](C)OC(=O)C[C@@H](C)OC(=O)C[C@@H](C)O
SELFIES: [C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][O]
InChI: InChI=1S/C16H26O9/c1-9(17)5-14(20)24-11(3)7-16(22)25-12(4)8-15(21)23-10(2)6-13(18)19/h9-12,17H,5-8H2,1-4H3,(H,18,19)/t9-,10-,11-,12-/m1/s1
Topological polar surface area: 136.0
XLogP: 0.2
The molecule is a 3beta-hydroxy steroid that is (3beta)-stigmasta-4,6-diene-3-ol with an additional hydroxy group at position 22 (the 22R stereoisomer). Isolated from the whole plants of Haloxylon recurvum, it exhibits chymotrypsin inhibitory activity. It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a 22-hydroxy steroid and a 3beta-hydroxy steroid. It derives from a hydride of a stigmastane.
IUPAC name: (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: CC[C@H](C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
SELFIES: [C][C][C@H1][Branch2][Ring2][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][=C][C][=C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][Branch1][C][C][C]
InChI: InChI=1S/C29H48O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h8-9,17-20,22-27,30-31H,7,10-16H2,1-6H3/t19-,20+,22-,23-,24+,25-,26-,27+,28-,29+/m0/s1
Topological polar surface area: 40.5
XLogP: 7.8
The molecule is an alkylglycerol that is glycerol in which the hydrogen of one of the primary hydroxy groups has been replaced by a dodecyl group. It is an alkylglycerol and a glycol. It derives from a dodecan-1-ol.
IUPAC name: 3-dodecoxypropane-1,2-diol
SMILES: CCCCCCCCCCCCOCC(O)CO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][O][C][C][Branch1][C][O][C][O]
InChI: InChI=1S/C15H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-18-14-15(17)13-16/h15-17H,2-14H2,1H3
Topological polar surface area: 49.7
XLogP: 4.4
The molecule is a catecholamine in which the aminoethyl side-chain is hydroxy-substituted at C-1 and methylated on nitrogen. It has a role as a human metabolite.
IUPAC name: 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
SMILES: CNCC(O)c1ccc(O)c(O)c1
SELFIES: [C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
Topological polar surface area: 72.7
XLogP: -1.4
The molecule is the D-enantiomer of mannonate. It has a role as an Escherichia coli metabolite. It is a conjugate base of a D-mannonic acid.
IUPAC name: (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILES: O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
SELFIES: [O][=C][Branch1][C][O-1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4+,5+/m1/s1
Topological polar surface area: 141.0
XLogP: -2.7
The molecule is a menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of ten isoprenoid units. It has a role as an electron donor.
IUPAC name: 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-3-methylnaphthalene-1,4-diol
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1c(C)c(O)c2ccccc2c1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][N][O]
InChI: InChI=1S/C61H90O2/c1-46(2)24-15-25-47(3)26-16-27-48(4)28-17-29-49(5)30-18-31-50(6)32-19-33-51(7)34-20-35-52(8)36-21-37-53(9)38-22-39-54(10)40-23-41-55(11)44-45-57-56(12)60(62)58-42-13-14-43-59(58)61(57)63/h13-14,24,26,28,30,32,34,36,38,40,42-44,62-63H,15-23,25,27,29,31,33,35,37,39,41,45H2,1-12H3/b47-26+,48-28+,49-30+,50-32+,51-34+,52-36+,53-38+,54-40+,55-44+
Topological polar surface area: 40.5
XLogP: 21.5
The molecule is a 3-nitrotyrosine comprising L-tyrosine having a nitro group at the 3-position on the phenyl ring. It is a L-tyrosine derivative, a non-proteinogenic L-alpha-amino acid and a 3-nitrotyrosine. It is an enantiomer of a 3-nitro-D-tyrosine.
IUPAC name: (2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid
SMILES: N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1
Topological polar surface area: 129.0
XLogP: -2.0
The molecule is a 5alpha-pregnane-3beta,20alpha-diol disulfate anion obtained by deprotonation of both sulfo groups of 5alpha-pregnane-3beta,20alpha-diol disulfate. It is a conjugate base of a 5alpha-pregnane-3beta,20alpha-diol disulfate.
IUPAC name: [(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-sulfonatooxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
SMILES: C[C@H](OS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@H1][C][C][C@H1][C@@H1][C][C][C@H1][C][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]
InChI: InChI=1S/C21H36O8S2/c1-13(28-30(22,23)24)17-6-7-18-16-5-4-14-12-15(29-31(25,26)27)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19H,4-12H2,1-3H3,(H,22,23,24)(H,25,26,27)/p-2/t13-,14-,15-,16-,17+,18-,19-,20-,21+/m0/s1
Topological polar surface area: 150.0
XLogP: 4.2
The molecule is an acetamide obtained by acetylation of one of the amino groups of any alkane-alpha,omega-diamine. AcNHCH2(CH2)nCH2NH2, where n = 0, 1, 2, etc. It is a member of acetamides and a primary amino compound. It derives from an alkane-alpha,omega-diamine. It is a conjugate base of a N-monoacetylalkane-alpha,omega-diamine(1+).
IUPAC name: N-(3-aminopropyl)acetamide
SMILES: CC(O)=NCCCN
SELFIES: [C][C][Branch1][C][O][=N][C][C][C][N]
InChI: InChI=1S/C5H12N2O/c1-5(8)7-4-2-3-6/h2-4,6H2,1H3,(H,7,8)
Topological polar surface area: 55.1
XLogP: -1.0
The molecule is an abietane diterpenoid that is podocarpa-8,11,13-triene substituted by a propan-2-yl group at position 14, a hydroxy group at position 11 and a formyl group at position 16. It is isolated from Podocarpus latifolius. It has a role as a metabolite. It is an abietane diterpenoid, a member of phenols and an aldehyde.
IUPAC name: (1S,4aS,10aR)-5-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbaldehyde
SMILES: CC(C)c1ccc(O)c2c1CC[C@H]1[C@@](C)(C=O)CCC[C@]21C
SELFIES: [C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][C@@][Branch1][C][C][Branch1][Ring1][C][=O][C][C][C][C@][Ring1][=N][Ring1][=Branch2][C]
InChI: InChI=1S/C20H28O2/c1-13(2)14-6-8-16(22)18-15(14)7-9-17-19(3,12-21)10-5-11-20(17,18)4/h6,8,12-13,17,22H,5,7,9-11H2,1-4H3/t17-,19+,20-/m0/s1
Topological polar surface area: 37.3
XLogP: 5.2
The molecule is a steroid acid anion resulting from the deprotonation of the carboxy group of 3beta-hydroxy-5alpha-ergosta-7,24(28)-diene-4alpha-carboxylic acid. The major species at pH 7.3. It is a conjugate base of a 3beta-hydroxy-5alpha-ergosta-7,24(28)-diene-4alpha-carboxylic acid.
IUPAC name: (3S,4S,5S,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylate
SMILES: C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C(=O)[O-])[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
SELFIES: [C][=C][Branch2][Ring2][S][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][C][C@H1][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch2][Branch1][C][C][C@H1][Ring1][#C][C][C][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C29H46O3/c1-17(2)18(3)7-8-19(4)21-11-12-22-20-9-10-24-26(27(31)32)25(30)14-16-29(24,6)23(20)13-15-28(21,22)5/h9,17,19,21-26,30H,3,7-8,10-16H2,1-2,4-6H3,(H,31,32)/p-1/t19-,21-,22+,23+,24+,25+,26+,28-,29-/m1/s1
Topological polar surface area: 60.4
XLogP: 8.7
The molecule is a pentacyclic triterpenoid that is olean-12-ene in which the hydrogens at the 3beta and 16beta positions have been replaced by hydroxy groups. It has a role as a plant metabolite and an antitubercular agent. It is a pentacyclic triterpenoid and a diol. It derives from a hydride of an oleanane.
IUPAC name: (3S,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8-diol
SMILES: CC1(C)CC[C@]2(C)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
SELFIES: [C][C][Branch1][C][C][C][C][C@][Branch1][C][C][C@@H1][Branch1][C][O][C][C@][Branch1][C][C][C][=Branch2][Ring1][P][=C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][C@][Ring1][=C][Ring2][Ring1][Ring1][C][C@@H1][Ring2][Ring1][#Branch2][C][Ring2][Ring1][#C]
InChI: InChI=1S/C30H50O2/c1-25(2)15-16-27(5)20(17-25)19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,7)30(19,8)18-24(27)32/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22+,23-,24-,27-,28-,29+,30+/m0/s1
Topological polar surface area: 40.5
XLogP: 7.6
The molecule is a sulfonamide that is 1,3-benzothiazole-2-sulfonamide which is substituted by an ethoxy group at position 6. A carbonic anhydrase inhibitor, it has been used in the treatment of glaucoma, and as a diuretic. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, a diuretic and an antiglaucoma drug. It is a member of benzothiazoles and a sulfonamide.
IUPAC name: 6-ethoxy-1,3-benzothiazole-2-sulfonamide
SMILES: CCOc1ccc2nc(S(N)(=O)=O)sc2c1
SELFIES: [C][C][O][C][=C][C][=C][N][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][C][Ring1][=Branch2][=C][Ring1][=N]
InChI: InChI=1S/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)
Topological polar surface area: 119.0
XLogP: 2.0
The molecule is a tirucallane triterpenoid that is tirucalla-7,24-diene substituted by hydroxy groups at positions 3 and 22 and an oxo group at position 23. It has been isolated from Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a tirucallane triterpenoid and a secondary alpha-hydroxy ketone.
IUPAC name: (5S,6R)-5-hydroxy-6-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-one
SMILES: CC(C)=CC(=O)[C@@H](O)[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
SELFIES: [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C@@H1][C][C][C@][Branch1][C][C][C][=C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C]
InChI: InChI=1S/C30H48O3/c1-18(2)17-23(31)26(33)19(3)20-11-15-30(8)22-9-10-24-27(4,5)25(32)13-14-28(24,6)21(22)12-16-29(20,30)7/h9,17,19-21,24-26,32-33H,10-16H2,1-8H3/t19-,20+,21+,24+,25+,26+,28-,29+,30-/m1/s1
Topological polar surface area: 57.5
XLogP: 7.3
The molecule is a methyl-L-methionine having the methyl group attached to the alpha-amino function. It is a methyl-L-methionine and a N-methyl-L-alpha-amino acid. It is a tautomer of a N-methyl-L-methionine zwitterion.
IUPAC name: (2S)-2-(methylamino)-4-methylsulfanylbutanoic acid
SMILES: CN[C@@H](CCSC)C(=O)O
SELFIES: [C][N][C@@H1][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H13NO2S/c1-7-5(6(8)9)3-4-10-2/h5,7H,3-4H2,1-2H3,(H,8,9)/t5-/m0/s1
Topological polar surface area: 74.6
XLogP: -1.8
The molecule is an aryl phosphate resulting from the mono-esterification of phosphoric acid with phenol. It has a role as a mouse metabolite.
IUPAC name: phenyl dihydrogen phosphate
SMILES: O=P(O)(O)Oc1ccccc1
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
Topological polar surface area: 66.8
XLogP: 0.3