introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an indene that is (3aS,7aR)-2,3,3a,4,5,7a-hexahydro-1H-indene which is substituted at the 2-pro-R position by a 1H-pyrrol-2-ylcarbonyl group, at the 9-pro-S position by an ethyl group, and at the 5-pro-R position by a hexa-1,3-dineyl group in which position 4 has been substituted by a (2R,3S,6R)-6-[(1R)-1-carboxyethyl]-3-methyltetrahydropyran-2-yl group. It exhibits activity against Gram-positive bacteria as well as antihypertensive and antitumour. It also functions as an effective growth promoter for ruminants. It has a role as a bacterial metabolite, an antibacterial agent, an antineoplastic agent, an animal growth promotant, an ionophore, an antihypertensive agent and an insecticide. It is a member of oxanes, an indene, an aromatic ketone and a monocarboxylic acid.
IUPAC name: (2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(1S,3aR,4S,5S,7aS)-1-ethyl-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoic acid
SMILES: CC/C(=C\C=C\[C@@H]1C=C[C@@H]2[C@@H](CC)CC[C@H]2[C@@H]1C(=O)c1ccc[nH]1)[C@@H]1O[C@@H]([C@@H](C)C(=O)O)CC[C@@H]1C
SELFIES: [C][C][/C][=Branch2][Ring1][S][=C][\C][=C][\C@@H1][C][=C][C@@H1][C@@H1][Branch1][Ring1][C][C][C][C][C@H1][Ring1][#Branch1][C@@H1][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C@@H1][O][C@@H1][Branch1][#Branch2][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][O][C]
InChI: InChI=1S/C31H43NO4/c1-5-21-13-16-25-24(21)15-14-23(28(25)29(33)26-11-8-18-32-26)10-7-9-22(6-2)30-19(3)12-17-27(36-30)20(4)31(34)35/h7-11,14-15,18-21,23-25,27-28,30,32H,5-6,12-13,16-17H2,1-4H3,(H,34,35)/b10-7+,22-9+/t19-,20+,21-,23+,24+,25+,27+,28+,30+/m0/s1
Topological polar surface area: 79.4
XLogP: 7.4
The molecule is an organosulfonate salt obtained by combining equimolar amounts of edoxaban and 4-toluenesulfonic acid. Used (in the form of its monohydrate) for the treatment of deep vein thrombosis and pulmonary embolism. It has a role as an anticoagulant, an EC 3.4.21.6 (coagulation factor Xa) inhibitor and a platelet aggregation inhibitor. It contains an edoxaban(1+).
IUPAC name: N'-(5-chloropyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide;4-methylbenzenesulfonic acid
SMILES: CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1.Cc1ccc(S(=O)(=O)O)cc1
SELFIES: [C][N][C][C][C][N][=C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C@@H1][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][S][C][=Ring2][Ring1][S][C][Ring2][Ring2][Ring2].[C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C24H30ClN7O4S.C7H8O3S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23;1-6-2-4-7(5-3-6)11(8,9)10/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34);2-5H,1H3,(H,8,9,10)/t13-,15-,17+;/m0./s1
Topological polar surface area: 228.0
The molecule is a glycosylgalactose consisting of an alpha-L-fucopyranose residue and a D-galactopyranose residue joined in sequence by a (1->3) glycosidic bond. It derives from an alpha-L-fucose and a D-galactopyranose.
IUPAC name: (2S,3S,4R,5S,6S)-2-methyl-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H22O10/c1-3-5(14)7(16)8(17)12(20-3)22-10-6(15)4(2-13)21-11(19)9(10)18/h3-19H,2H2,1H3/t3-,4+,5+,6-,7+,8-,9+,10-,11?,12-/m0/s1
Topological polar surface area: 169.0
XLogP: -3.7
The molecule is a 1,2-diglyceride where linoleoyl and oleoyl are the two acyl groups. It derives from a linoleic acid and an oleic acid.
IUPAC name: [1-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C\CCCCCCCC
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C]
InChI: InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,37,40H,3-10,12,14-16,21-36H2,1-2H3/b13-11-,19-17-,20-18-
Topological polar surface area: 72.8
XLogP: 13.7
The molecule is an L-leucine derivative resulting from the formal condensation of the carboxy group of arachidonic acid with the amino group of L-leucine. It is a L-leucine derivative and a N-(fatty acyl)-L-alpha-amino acid. It derives from an arachidonic acid. It is a conjugate acid of a N-arachidonoyl-L-leucinate.
IUPAC name: (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-4-methylpentanoic acid
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)=N[C@@H](CC(C)C)C(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C26H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)27-24(26(29)30)22-23(2)3/h8-9,11-12,14-15,17-18,23-24H,4-7,10,13,16,19-22H2,1-3H3,(H,27,28)(H,29,30)/b9-8-,12-11-,15-14-,18-17-/t24-/m0/s1
Topological polar surface area: 66.4
XLogP: 7.4
The molecule is the monocarboxylic acid anion formed by loss of a proton from the carboxy group of L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid; principal microspecies at pH 7.3. It is a conjugate base of a L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid.
IUPAC name: 3-[3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyloxy]decanoate
SMILES: CCCCCCCC(CC(=O)[O-])OC(=O)CC(CCCCCCC)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [C][C][C][C][C][C][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][O][C][=Branch1][C][=O][C][C][Branch1][Branch2][C][C][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]
InChI: InChI=1S/C26H48O9/c1-4-6-8-10-12-14-19(16-21(27)28)34-22(29)17-20(15-13-11-9-7-5-2)35-26-25(32)24(31)23(30)18(3)33-26/h18-20,23-26,30-32H,4-17H2,1-3H3,(H,27,28)/p-1/t18-,19?,20?,23-,24+,25+,26-/m0/s1
Topological polar surface area: 146.0
XLogP: 5.4
The molecule is a 2-amino-4-oxopentanoic acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of (R)-2-amino-4-oxopentanoic acid; major microspecies at pH 7.3. It is a tautomer of a (R)-2-amino-4-oxopentanoic acid.
IUPAC name: (2R)-2-azaniumyl-4-oxopentanoate
SMILES: CC(=O)C[C@@H](N)C(=O)O
SELFIES: [C][C][=Branch1][C][=O][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m1/s1
Topological polar surface area: 84.8
XLogP: -3.1
The molecule is an amphetamine methylated on nitrogen and with the phenyl ring methoxylated at C-2. A beta-adrenergic receptor agonist, it is used as a bronchodilator. It has a role as a beta-adrenergic agonist and a bronchodilator agent.
IUPAC name: 1-(2-methoxyphenyl)-N-methylpropan-2-amine
SMILES: CNC(C)Cc1ccccc1OC
SELFIES: [C][N][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C]
InChI: InChI=1S/C11H17NO/c1-9(12-2)8-10-6-4-5-7-11(10)13-3/h4-7,9,12H,8H2,1-3H3
Topological polar surface area: 21.3
XLogP: 2.6
The molecule is an oxonium betaine that is the conjugate base of cyanidin 3-O-rutinoside, arising from selective deprotonation of the 5-hydroxy group on the chromene ring; major species at pH 7.3. It is a conjugate base of a cyanidin 3-O-rutinoside.
IUPAC name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(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-7-one
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(=O)cc-4oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch1][=Branch2][O][C][C@H1][O][C@@H1][Branch2][Ring2][Ring2][O][C][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Ring1][Branch2][O][C][=Ring1][N][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=N][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch2][O]
InChI: InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,29-37H,8H2,1H3/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1
Topological polar surface area: 245.0
XLogP: -2.8
The molecule is a crown compound that is enterobactin in which the pro-R hydrogens at positions 2, 6 and 10 of the trilactone backbone are replaced by methyl groups, and in which a glycine spacer separates the trilactone backbone from each of the catecholamide arms. It is the endogenous siderophore of Bacillus subtilis, used for the acquisition of iron. It has a role as a metabolite and a bacterial metabolite. It is a crown compound, a member of catechols and a macrocyclic lactone.
IUPAC name: N-[2-[[(2R,3S,6R,7S,10R,11S)-7,11-bis[[2-[(2,3-dihydroxybenzoyl)amino]acetyl]amino]-2,6,10-trimethyl-4,8,12-trioxo-1,5,9-trioxacyclododec-3-yl]amino]-2-oxoethyl]-2,3-dihydroxybenzamide
SMILES: C[C@H]1OC(=O)[C@@H](N=C(O)CN=C(O)c2cccc(O)c2O)[C@@H](C)OC(=O)[C@@H](N=C(O)CN=C(O)c2cccc(O)c2O)[C@@H](C)OC(=O)[C@H]1N=C(O)CN=C(O)c1cccc(O)c1O
SELFIES: [C][C@H1][O][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Branch2][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Branch2][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@H1][Ring2][Ring2][#C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C39H42N6O18/c1-16-28(43-25(49)13-40-34(55)19-7-4-10-22(46)31(19)52)37(58)62-18(3)30(45-27(51)15-42-36(57)21-9-6-12-24(48)33(21)54)39(60)63-17(2)29(38(59)61-16)44-26(50)14-41-35(56)20-8-5-11-23(47)32(20)53/h4-12,16-18,28-30,46-48,52-54H,13-15H2,1-3H3,(H,40,55)(H,41,56)(H,42,57)(H,43,49)(H,44,50)(H,45,51)/t16-,17-,18-,28+,29+,30+/m1/s1
Topological polar surface area: 375.0
XLogP: 1.6
The molecule is an L-citrulline derivative in which the delta-nitrogen atoms carries a hydroxy group and one of the omega-nitrogen atoms carries a methyl group; major species at pH 7.3. It is an amino acid zwitterion and a non-proteinogenic L-alpha-amino acid. It derives from a L-citrulline zwitterion.
IUPAC name: (2S)-2-azaniumyl-5-[hydroxy(methylcarbamoyl)amino]pentanoate
SMILES: CN=C(O)N(O)CCC[C@H](N)C(=O)O
SELFIES: [C][N][=C][Branch1][C][O][N][Branch1][C][O][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H15N3O4/c1-9-7(13)10(14)4-2-3-5(8)6(11)12/h5,14H,2-4,8H2,1H3,(H,9,13)(H,11,12)/t5-/m0/s1
Topological polar surface area: 120.0
XLogP: -3.2
The molecule is a member of the class of pyrimidopyridazines that is 6H-pyrimido[1,6-b]pyridazin-6-one substituted at positions 2 and 5 by (2,4-difluorophenyl)sulfanyl and 2,6-dichlorophenyl groups respectively It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an anti-inflammatory drug and an apoptosis inducer. It is a pyrimidopyridazine, a difluorobenzene, a dichlorobenzene and an aryl sulfide.
IUPAC name: 5-(2,6-dichlorophenyl)-2-(2,4-difluorophenyl)sulfanylpyrimido[1,6-b]pyridazin-6-one
SMILES: O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl
SELFIES: [O][=C][N][=C][N][N][=C][Branch1][=C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][C][Ring1][#C][=C][Ring2][Ring1][Ring1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl]
InChI: InChI=1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H
Topological polar surface area: 70.3
XLogP: 5.1
The molecule is the monocarboxylic acid anion formed by loss of a proton from the carboxy group of perillic acid; principal microspecies at pH 7.3. It is a conjugate base of a perillic acid.
IUPAC name: 4-prop-1-en-2-ylcyclohexene-1-carboxylate
SMILES: C=C(C)C1CC=C(C(=O)[O-])CC1
SELFIES: [C][=C][Branch1][C][C][C][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][=Branch2]
InChI: InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/p-1
Topological polar surface area: 40.1
XLogP: 3.3
The molecule is an icosadienoic acid with double bonds at positions 11 and 14 (both Z). It has a role as a metabolite. It is a conjugate acid of an (11Z,14Z)-icosadienoate. It derives from a hydride of an icosanoic acid.
IUPAC name: (11Z,14Z)-icosa-11,14-dienoic acid
SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)/b7-6-,10-9-
Topological polar surface area: 37.3
XLogP: 7.9
The molecule is an N-acylsphingosine that has omega-hydroxytriacontanoyl as the acyl group. A bioactive sphingolipid found in the stratum corneum layer of mammalian epidermis. It is a N-acylsphingosine and an omega-hydroxy-ultra-long chain fatty acylceramide. It derives from an omega-hydroxytriacontanoic acid.
IUPAC name: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-30-hydroxytriacontanamide
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][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][C][O]
InChI: InChI=1S/C48H95NO4/c1-2-3-4-5-6-7-8-24-27-30-33-36-39-42-47(52)46(45-51)49-48(53)43-40-37-34-31-28-25-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-26-29-32-35-38-41-44-50/h39,42,46-47,50-52H,2-38,40-41,43-45H2,1H3,(H,49,53)/b42-39+/t46-,47+/m0/s1
Topological polar surface area: 89.8
XLogP: 18.9
The molecule is conjugate base of stipitatonic acid arising from selective deprotonation of the 4-hydroxy group; major species at pH 7.3. It is a conjugate base of a stipitatonic acid.
IUPAC name: 6-hydroxy-1,3,5-trioxocyclohepta[c]furan-8-olate
SMILES: O=C1OC(=O)c2c(O)cc([O-])c(=O)cc21
SELFIES: [O][=C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][=C][Ring1][#Branch2][Ring1][=C]
InChI: InChI=1S/C9H4O6/c10-4-1-3-7(6(12)2-5(4)11)9(14)15-8(3)13/h1-2,12H,(H,10,11)/p-1
Topological polar surface area: 104.0
XLogP: 0.3
The molecule is the ammonium ion resulting from addition of a proton to the nitrogen of deacetylisoipecoside. It is an ammonium ion derivative and an organic anion. It is a conjugate acid of a deacetylisoipecoside.
IUPAC name: methyl (2S,3R,4S)-4-[[(1S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
SMILES: C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1[NH2+]CCc2cc(O)c(O)cc21
SELFIES: [C][=C][C@H1][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][O][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring2][Ring1][=Branch1][C][C@@H1][NH2+1][C][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][Ring1][N]
InChI: InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/p+1/t12-,14+,16+,19-,20-,21+,22-,24+,25+/m1/s1
Topological polar surface area: 192.0
XLogP: -0.3
The molecule is a lignan that is 2,3-dimethylbutane substituted by 2-methoxyphenol groups at positions 1 and 4 respectively. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan and a member of guaiacols.
IUPAC name: 4-[(2S,3R)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol
SMILES: COc1cc(C[C@@H](C)[C@@H](C)Cc2ccc(O)c(OC)c2)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][#Branch2][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C20H26O4/c1-13(9-15-5-7-17(21)19(11-15)23-3)14(2)10-16-6-8-18(22)20(12-16)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3/t13-,14+
Topological polar surface area: 58.9
XLogP: 5.0
The molecule is 7-Hydroxyisoflavone with additional hydroxy groups at positions 5 and 4'. It is a phytoestrogenic isoflavone with antioxidant properties. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, a phytoestrogen and a plant metabolite. It is a conjugate acid of a genistein(1-).
IUPAC name: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
SMILES: O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
SELFIES: [O][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][Ring1][Branch2]
InChI: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
Topological polar surface area: 87.0
XLogP: 2.7
The molecule is a glycopeptide that consists of phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified Ile-AlaPsi(CH2CH2)Gly tripeptoid unit attached to the amino terminus.
IUPAC name: (4S)-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-[[(2S,5R)-6-amino-2-[[(2S)-2-[[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-oxopentanoic acid
SMILES: CC[C@H](C)[C@H](N)C(O)=N[C@@H](C)CCCC(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CCC(=N)O)C(O)=NCC(=O)N1CCC[C@H]1C(O)=N[C@@H](CCCCN)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@H](C(=O)O)[C@@H](C)O
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][N][C][C][C@H1][Branch1][Ring1][C][N][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][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O]
InChI: InChI=1S/C69H112N16O26/c1-5-35(2)55(73)67(107)77-36(3)13-11-18-49(89)80-45(29-38-14-7-6-8-15-38)65(105)82-41(20-19-39(30-71)110-69-59(99)58(98)57(97)47(34-86)111-69)61(101)75-32-50(90)78-43(22-25-53(93)94)63(103)81-42(21-24-48(72)88)62(102)76-33-52(92)85-28-12-17-46(85)66(106)83-40(16-9-10-27-70)60(100)74-31-51(91)79-44(23-26-54(95)96)64(104)84-56(37(4)87)68(108)109/h6-8,14-15,35-37,39-47,55-59,69,86-87,97-99H,5,9-13,16-34,70-71,73H2,1-4H3,(H2,72,88)(H,74,100)(H,75,101)(H,76,102)(H,77,107)(H,78,90)(H,79,91)(H,80,89)(H,81,103)(H,82,105)(H,83,106)(H,84,104)(H,93,94)(H,95,96)(H,108,109)/t35-,36-,37+,39+,40-,41-,42-,43-,44-,45-,46-,47+,55-,56-,57-,58-,59+,69+/m0/s1
Topological polar surface area: 693.0
XLogP: -13.8
The molecule is a steroid phosphate which is the 17-O-phospho derivative of estramustine. It is a steroid phosphate, a carbamate ester and an organochlorine compound. It derives from an estramustine. It is a conjugate acid of an estramustine phosphate(2-).
IUPAC name: [(8R,9S,13S,14S,17S)-13-methyl-17-phosphonooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate
SMILES: C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O
SELFIES: [C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][#C][O][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][Cl][C][C][Cl][C][=C][Ring1][S][C][C][C@H1][Ring2][Ring1][Ring2][C@@H1][Ring2][Ring1][Branch2][C][C][C@@H1][Ring2][Ring1][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C23H32Cl2NO6P/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30)/t18-,19-,20+,21+,23+/m1/s1
Topological polar surface area: 96.3
XLogP: 2.9
The molecule is an aromatic amide that is purine bearing a carboxamido substituent at position 6. It is a member of purines, an aromatic amide and a monocarboxylic acid amide.
IUPAC name: 7H-purine-6-carboxamide
SMILES: N=C(O)c1ncnc2[nH]cnc12
SELFIES: [N][=C][Branch1][C][O][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1]
InChI: InChI=1S/C6H5N5O/c7-5(12)3-4-6(10-1-8-3)11-2-9-4/h1-2H,(H2,7,12)(H,8,9,10,11)
Topological polar surface area: 97.6
XLogP: -0.5
The molecule is a furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain multifunctional N-alkyl group at position 2. It is a C-nitro compound, a member of furans, a polyether, a member of indoles and a monocarboxylic acid amide.
IUPAC name: N-[6-amino-5-[3-[2-[2-[2-[2-[2-[4-(1H-indol-3-yl)butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]-5-nitrofuran-2-carboxamide
SMILES: N=C(O)C(CCCCNC(=O)c1ccc([N+](=O)[O-])o1)N=C(O)CCOCCOCCOCCOCCOCCN=C(O)CCCc1c[nH]c2ccccc12
SELFIES: [N][=C][Branch1][C][O][C][Branch2][Ring1][Branch2][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2][N][=C][Branch1][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][N][=C][Branch1][C][O][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C36H52N6O12/c37-35(45)30(9-3-4-14-39-36(46)31-11-12-34(54-31)42(47)48)41-33(44)13-16-49-18-20-51-22-24-53-25-23-52-21-19-50-17-15-38-32(43)10-5-6-27-26-40-29-8-2-1-7-28(27)29/h1-2,7-8,11-12,26,30,40H,3-6,9-10,13-25H2,(H2,37,45)(H,38,43)(H,39,46)(H,41,44)
Topological polar surface area: 251.0
XLogP: 1.0
The molecule is an unsaturated fatty acid anion that is the conjugate base of geranic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a geranic acid.
IUPAC name: (2E)-3,7-dimethylocta-2,6-dienoate
SMILES: CC(C)=CCC/C(C)=C/C(=O)[O-]
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/p-1/b9-7+
Topological polar surface area: 40.1
XLogP: 3.7