introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a neoxanthin in which all of the double bonds have trans geometry except for that at the 9' position, which is cis. It is a 9-cis-epoxycarotenoid and a neoxanthin.
SMILES: CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C
SELFIES: [C][C][=Branch2][Ring2][=C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][\C][C][=C][=C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C][C@@][Ring1][=Branch2][Branch1][C][C][O][/C][=C][/C@@][O][C@][Ring1][Ring1][Branch1][C][C][C][C@@H1][Branch1][C][O][C][C][Ring1][=Branch2][Branch1][C][C][C]
InChI: InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22?,33-,34-,38+,39+,40-/m0/s1
Topological polar surface area: 73.2
XLogP: 8.7
The molecule is a phosphatidylcholine 34:1 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (9Z)-hexadecenoyl respectively. It derives from a palmitoleic acid and an octadecanoic acid.
IUPAC name: [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][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/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h17,19,40H,6-16,18,20-39H2,1-5H3/b19-17-/t40-/m1/s1
Topological polar surface area: 111.0
XLogP: 13.6
The molecule is an isoquinoline alkaloid that is dibenzo[de,h]quinolin-7-one carrying four methoxy substituents at positions 4, 5, 6 and 9. It has a role as a plant metabolite, a platelet aggregation inhibitor and an antineoplastic agent. It is an isoquinoline alkaloid, a polyether, an aromatic ether, a cyclic ketone, an aromatic ketone and an organic heterotetracyclic compound.
IUPAC name: 5,10,11,12-tetramethoxy-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one
SMILES: COc1ccc2c(c1)C(=O)c1c(OC)c(OC)c(OC)c3ccnc-2c13
SELFIES: [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][C][=N][C][Ring2][Ring1][Ring2][=C][Ring1][S][Ring1][=Branch1]
InChI: InChI=1S/C20H17NO5/c1-23-10-5-6-11-13(9-10)17(22)15-14-12(7-8-21-16(11)14)18(24-2)20(26-4)19(15)25-3/h5-9H,1-4H3
Topological polar surface area: 66.9
XLogP: 3.2
The molecule is a 2'-deoxyribonucleoside 5'-triphosphate(4-) resulting from deprotonation of the triphosphate OH groups of 2'-deoxyuridine-5'-triphosphate (dUTP). It is a conjugate base of a dUTP(3-).
IUPAC name: [[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
SMILES: O=c1nc([O-])ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)(O)OP(=O)([O-])[O-])O1
SELFIES: [O][=C][N][=C][Branch1][C][O-1][C][=C][N][Ring1][#Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][Ring2][Ring1][Ring2]
InChI: InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/p-4/t5-,6+,8+/m0/s1
Topological polar surface area: 250.0
XLogP: -5.8
The molecule is the trans-isomer of benzylideneacetone. It acts as an inhibitor of the enzyme phospholipase A2 (EC 3.1.1.4) of insects like diamond back moth. It has a role as a flavouring agent, a fragrance, a bacterial metabolite and an EC 3.1.1.4 (phospholipase A2) inhibitor.
IUPAC name: (E)-4-phenylbut-3-en-2-one
SMILES: CC(=O)/C=C/c1ccccc1
SELFIES: [C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+
Topological polar surface area: 17.1
XLogP: 2.1
The molecule is a hydroxypregnenolone carrying an alpha-hydroxy group at position 17. It has a role as a human metabolite and a mouse metabolite. It is a hydroxypregnenolone, a 3beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 3beta-hydroxy-Delta(5)-steroid, a 17alpha-hydroxy-C21-steroid and a tertiary alpha-hydroxy ketone.
IUPAC name: 1-[(3S,8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
SELFIES: [C][C][=Branch1][C][=O][C@@][Branch1][C][O][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@@][Ring1][S][Ring2][Ring1][Ring2][C]
InChI: InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1
Topological polar surface area: 57.5
XLogP: 3.1
The molecule is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a cinnamate ester, a lathyrane diterpenoid and a tertiary alpha-hydroxy ketone.
IUPAC name: [(1R,3E,5R,7S,9Z,11R,12R,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-11-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate
SMILES: C/C1=C/C[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OC(=O)/C=C/c1ccccc1)C2(C)C
SELFIES: [C][/C][=C][/C][C@H1][C@@H1][Branch2][Ring2][=N][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][C@@][Branch1][C][O][C][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Ring1][Branch2][C@H1][Ring2][Ring1][Ring1][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][N][Branch1][C][C][C]
InChI: InChI=1S/C29H36O5/c1-17-11-13-21-22(28(21,4)5)15-18(2)27(32)29(33)16-19(3)25(31)24(29)26(17)34-23(30)14-12-20-9-7-6-8-10-20/h6-12,14-15,19,21-22,24-26,31,33H,13,16H2,1-5H3/b14-12+,17-11-,18-15+/t19-,21-,22+,24+,25-,26-,29+/m0/s1
Topological polar surface area: 83.8
XLogP: 4.6
The molecule is an apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 13-position. It is an apo carotenoid and an enone.
IUPAC name: (3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-one
SMILES: CC(=O)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
SELFIES: [C][C][=Branch1][C][=O][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C]
InChI: InChI=1S/C18H26O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h6,8,10-12H,7,9,13H2,1-5H3/b10-6+,12-11+,14-8+
Topological polar surface area: 17.1
XLogP: 4.8
The molecule is a 3-oxo Delta(4)-steroid that is norethisterone in which the hydroxy group has been converted to its acetate ester. It has a role as a synthetic oral contraceptive and a progestin. It is a 3-oxo-Delta(4) steroid, a terminal acetylenic compound and an acetate ester. It derives from a norethisterone.
IUPAC name: [(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILES: C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
SELFIES: [C][#C][C@][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][#Branch1][C@H1][Ring1][O][C][C][C@@][Ring1][#C][Ring2][Ring1][=Branch1][C]
InChI: InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1
Topological polar surface area: 43.4
XLogP: 3.5
The molecule is an acetyl-L-serine where the acetyl group is attached to the side-chain oxygen. It is an intermediate in the biosynthesis of the amino acid cysteine in bacteria. It has a role as a bacterial metabolite and a Saccharomyces cerevisiae metabolite. It is an acetate ester and an acetyl-L-serine. It is a tautomer of an O-acetyl-L-serine zwitterion.
IUPAC name: (2S)-3-acetyloxy-2-aminopropanoic acid
SMILES: CC(=O)OC[C@H](N)C(=O)O
SELFIES: [C][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1
Topological polar surface area: 89.6
XLogP: -3.5
The molecule is a member of the class of hydroxyfluorenes that is 9H-fluorene substituted by hydroxy groups at positions 3 and 4. It has a role as a mouse metabolite.
IUPAC name: 9H-fluorene-3,4-diol
SMILES: Oc1ccc2c(c1O)-c1ccccc1C2
SELFIES: [O][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O]
InChI: InChI=1S/C13H10O2/c14-11-6-5-9-7-8-3-1-2-4-10(8)12(9)13(11)15/h1-6,14-15H,7H2
Topological polar surface area: 40.5
XLogP: 2.8
The molecule is a non-proteinogenic alpha-amino acid consisting of cyclopropane having amino and carboxy substituents both at the 1-position. It has a role as a plant metabolite and a member of ethylene releasers. It is a monocarboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a cyclopropanecarboxylic acid. It is a conjugate acid of a 1-aminocyclopropanecarboxylate. It is a tautomer of a 1-aminocyclopropanecarboxylic acid zwitterion.
IUPAC name: 1-aminocyclopropane-1-carboxylic acid
SMILES: NC1(C(=O)O)CC1
SELFIES: [N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch1]
InChI: InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)
Topological polar surface area: 63.3
XLogP: -2.8
The molecule is an arabinonic acid. It is a conjugate acid of a D-arabinonate. It is an enantiomer of a L-arabinonic acid.
IUPAC name: (2S,3R,4R)-2,3,4,5-tetrahydroxypentanoic acid
SMILES: O=C(O)[C@@H](O)[C@H](O)[C@H](O)CO
SELFIES: [O][=C][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3-,4+/m1/s1
Topological polar surface area: 118.0
XLogP: -2.7
The molecule is conjugate acid of (S)-coclaurine arising from protonation of the isoquinoline nitrogen. It is a conjugate acid of a (S)-coclaurine.
IUPAC name: (1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol
SMILES: COc1cc2c(cc1O)[C@H](Cc1ccc(O)cc1)[NH2+]CC2
SELFIES: [C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][NH2+1][C][C][Ring1][P]
InChI: InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/p+1/t15-/m0/s1
Topological polar surface area: 66.3
XLogP: 2.6
The molecule is a thujane monoterpenoid that is thujane substituted by an oxo group at position 3. It has a role as a plant metabolite. It is a thujane monoterpenoid and a cyclic terpene ketone.
IUPAC name: 4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
SMILES: CC1C(=O)CC2(C(C)C)CC12
SELFIES: [C][C][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][#Branch2][Ring1][=Branch1]
InChI: InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3
Topological polar surface area: 17.1
XLogP: 2.3
The molecule is a homoisoflavonoid that is cremastranone in which the phenolic hydroxy of the 3-hydroxy-4-methoxybenzyl group has undergone formal esterification with N-Boc-L-phenylalanine and in which both of the remaining hydroxy groups have undergone O-methylation. It has a role as a pharmaceutical and an angiogenesis inhibitor. It is a homoisoflavonoid, a carbamate ester, a L-phenylalanine derivative, an aromatic ether and a semisynthetic derivative. It derives from a cremastranone.
IUPAC name: [2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILES: COc1ccc(CC2COc3cc(OC)c(OC)c(OC)c3C2=O)cc1OC(=O)[C@H](Cc1ccccc1)N=C(O)OC(C)(C)C
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][C][C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][Ring1][S][=O][C][=C][Ring2][Ring1][Branch2][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][O][C][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C34H39NO10/c1-34(2,3)45-33(38)35-23(16-20-11-9-8-10-12-20)32(37)44-25-17-21(13-14-24(25)39-4)15-22-19-43-26-18-27(40-5)30(41-6)31(42-7)28(26)29(22)36/h8-14,17-18,22-23H,15-16,19H2,1-7H3,(H,35,38)/t22?,23-/m0/s1
Topological polar surface area: 128.0
XLogP: 5.7
The molecule is a phenylalanine derivative resulting from the formal condensation of the amino group of L-phenylalanine with the carboxy group of (3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid (ochratoxin alpha). It is among the most widely occurring food-contaminating mycotoxins, produced by Aspergillus ochraceus, Aspergillus carbonarius and Penicillium verrucosum. It has a role as a calcium channel blocker, a mycotoxin, a nephrotoxin, a carcinogenic agent, a teratogenic agent, an Aspergillus metabolite and a Penicillium metabolite. It is a phenylalanine derivative, an organochlorine compound, a member of isochromanes, a monocarboxylic acid amide and a N-acyl-L-phenylalanine. It derives from an ochratoxin alpha.
IUPAC name: (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid
SMILES: C[C@@H]1Cc2c(Cl)cc(C(O)=N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1
SELFIES: [C][C@@H1][C][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring2][Ring1][O]
InChI: InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1
Topological polar surface area: 113.0
XLogP: 4.7
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,8-dioxooct-5-enoic acid. It is an acyl-CoA and an aldehyde. It is a conjugate acid of a 3,8-dioxooct-5-enoyl-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)-3,8-dioxooct-5-enethioate
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=C/CC=O
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][O][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][/C][=C][/C][C][=O]
InChI: InChI=1S/C29H44N7O19P3S/c1-29(2,24(42)27(43)32-8-7-19(39)31-9-11-59-20(40)12-17(38)6-4-3-5-10-37)14-52-58(49,50)55-57(47,48)51-13-18-23(54-56(44,45)46)22(41)28(53-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-4,10,15-16,18,22-24,28,41-42H,5-9,11-14H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/b4-3+/t18-,22-,23-,24+,28-/m1/s1
Topological polar surface area: 423.0
XLogP: -5.8
The molecule is an octadecenoate in which the double bond is at C-9. It is a conjugate base of an octadec-9-enoic acid.
IUPAC name: octadec-9-enoate
SMILES: CCCCCCCCC=CCCCCCCCC(=O)[O-]
SELFIES: [C][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/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1
Topological polar surface area: 40.1
XLogP: 7.9
The molecule is an organic anion that is the conjugate base of 8-amino-8-demethylriboflavin, obtained by removal of the imide proton at position 3. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an 8-amino-8-demethylriboflavin.
IUPAC name: 8-amino-7-methyl-4-oxo-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-2-olate
SMILES: Cc1cc2nc3c([O-])nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1N
SELFIES: [C][C][=C][C][N][=C][C][Branch1][C][O-1][=N][C][=Branch1][C][=O][N][=C][Ring1][Branch2][N][Branch1][S][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][=Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2][N]
InChI: InChI=1S/C16H19N5O6/c1-6-2-8-9(3-7(6)17)21(4-10(23)13(25)11(24)5-22)14-12(18-8)15(26)20-16(27)19-14/h2-3,10-11,13,22-25H,4-5,17H2,1H3,(H,20,26,27)/p-1/t10-,11+,13-/m0/s1
Topological polar surface area: 187.0
XLogP: -1.5
The molecule is a leucine derivative obtained by replacement of one of the amino hydrogens of leucine by a methyl group. It is a leucine derivative, a secondary amino compound and an amino acid.
IUPAC name: 4-methyl-2-(methylamino)pentanoic acid
SMILES: CNC(CC(C)C)C(=O)O
SELFIES: [C][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)
Topological polar surface area: 49.3
XLogP: -1.2
The molecule is an organic heterotetracyclic compound that is 7,12-dihydropyrido[3',2':2,3]azepino[4,5-b]indole substituted at positions 6 and 9 by oxo and bromo groups respectively. It has a role as an EC 2.7.11.26 (tau-protein kinase) inhibitor and a Wnt signalling activator. It is an organic heterotetracyclic compound, an organonitrogen heterocyclic compound, a lactam and an organobromine compound.
IUPAC name: 14-bromo-3,8,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12(17),13,15-heptaen-9-one
SMILES: OC1=Nc2cccnc2-c2[nH]c3ccc(Br)cc3c2C1
SELFIES: [O][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][NH1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C15H10BrN3O/c16-8-3-4-11-9(6-8)10-7-13(20)18-12-2-1-5-17-15(12)14(10)19-11/h1-6,19H,7H2,(H,18,20)
Topological polar surface area: 57.8
XLogP: 2.2
The molecule is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a metabolite and a plant metabolite. It is an acetate ester, an aromatic ether, a lignan, an organic heterotetracyclic compound, an oxacycle and a secondary alcohol.
IUPAC name: [(8R,9S,10R,11R)-11-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] acetate
SMILES: COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](O)[C@H](C)[C@H](C)[C@H]2OC(C)=O
SELFIES: [C][O][C][=C][C][=C][Branch1][O][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=C][Branch1][S][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][O][C][O][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][Branch1][C][C][C@H1][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C25H30O9/c1-11-12(2)21(34-13(3)26)15-9-16(28-4)22(29-5)24(30-6)19(15)18-14(20(11)27)8-17-23(25(18)31-7)33-10-32-17/h8-9,11-12,20-21,27H,10H2,1-7H3/t11-,12+,20-,21-/m1/s1
Topological polar surface area: 102.0
XLogP: 3.5
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z,18Z,21Z,24Z)-3-oxotriacontatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (15Z,18Z,21Z,24Z)-triacontatetraenoic acid. It is a conjugate acid of a (15Z,18Z,21Z,24Z)-3-oxotriacontatetraenoyl-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] (15Z,18Z,21Z,24Z)-3-oxotriaconta-15,18,21,24-tetraenethioate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(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
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][C][C][=Branch1][C][=O][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]
InChI: InChI=1S/C51H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h8-9,11-12,14-15,17-18,37-38,40,44-46,50,62-63H,4-7,10,13,16,19-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/b9-8-,12-11-,15-14-,18-17-/t40-,44-,45-,46+,50-/m1/s1
Topological polar surface area: 406.0
XLogP: 5.0
The molecule is an aminopyrimidine that is pyrimidine-2,4-diamine in which the amino groups at positions 2 and 4 are substituted by 4-cyanophenyl and 4-[(E)-2-cyanovinyl]-2,6-dimethylphenyl groups respectively. Used for treatment of HIV. It has a role as a HIV-1 reverse transcriptase inhibitor and an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor. It is a nitrile and an aminopyrimidine. It is a conjugate base of a rilpivirine(1+).
IUPAC name: 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILES: Cc1cc(/C=C/C#N)cc(C)c1N=c1ccnc(Nc2ccc(C#N)cc2)[nH]1
SELFIES: [C][C][=C][C][Branch1][Branch1][/C][=C][/C][#N][=C][C][Branch1][C][C][=C][Ring1][O][N][=C][C][=C][N][=C][Branch1][=C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][NH1][Ring1][#C]
InChI: InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
Topological polar surface area: 97.4
XLogP: 4.5
The molecule is a hexadecanoate ester obtained by the formal condensation of carboxy group of hexadecaoic acid with one of the hydroxy groups of ethylene glycol It has a role as a Brassica napus metabolite. It is a hexadecanoate ester and a primary alcohol. It derives from an ethylene glycol.
IUPAC name: 2-hydroxyethyl hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OCCO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][O]
InChI: InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)21-17-16-19/h19H,2-17H2,1H3
Topological polar surface area: 46.5
XLogP: 6.8
The molecule is a delta-lactone that is D-glucono-1,4-lactone in which the hydroxy group at position 6 has been oxidised to the corresponding carboxylic acid. It is a delta-lactone and an aldarolactone. It derives from a D-glucono-1,4-lactone. It is a conjugate acid of a D-glucaro-1,4-lactone(1-).
IUPAC name: (2S)-2-[(2S,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetic acid
SMILES: O=C(O)[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@H]1O
SELFIES: [O][=C][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch1][O]
InChI: InChI=1S/C6H8O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h1-4,7-9H,(H,10,11)/t1-,2-,3+,4+/m1/s1
Topological polar surface area: 124.0
XLogP: -1.8