introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a lignan that consists of tetrahydrofuran-2-ol substituted by a 1,3-benzodioxol-5-ylmethyl group at positions 3 and a 3,4-dimethoxybenzyl group at position 4 (the 3R,4R stereoisomer). It is isolated from the leaves of Piper nigrum and exhibts histamine release inhibitory activity. It has a role as a histamine antagonist and a plant metabolite. It is a member of benzodioxoles, a cyclic acetal, a lactol, a lignan and a secondary alcohol.
IUPAC name: (3R,4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol
SMILES: COc1ccc(C[C@H]2COC(O)[C@@H]2Cc2ccc3c(c2)OCO3)cc1OC
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][N][C][C@H1][C][O][C][Branch1][C][O][C@@H1][Ring1][=Branch1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][O][C]
InChI: InChI=1S/C21H24O6/c1-23-17-5-3-13(9-19(17)24-2)7-15-11-25-21(22)16(15)8-14-4-6-18-20(10-14)27-12-26-18/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3/t15-,16+,21?/m0/s1
Topological polar surface area: 66.4
XLogP: 3.5
The molecule is an L-cysteine thioether that is L-cysteine in which the hydrogen of the thiol group has been replaced by a carboxymethyl group. It has a role as a mucolytic. It is a L-cysteine thioether and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a S-carboxylatomethyl-L-cysteine(1-).
IUPAC name: (2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid
SMILES: N[C@@H](CSCC(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch1][=Branch2][C][S][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
Topological polar surface area: 126.0
XLogP: -3.1
The molecule is a triazolobenzothiazole that is [1,2,4]triazolo[3,4-b][1,3]benzothiazole which is substituted at position 5 by a methyl group. A fungicide used for the control of rice blast, it is not approved for use within the European Union. It has a role as a melanin synthesis inhibitor and an antifungal agrochemical. It is a conjugate base of a 5-methyl[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ium.
IUPAC name: 8-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILES: Cc1cccc2sc3nncn3c12
SELFIES: [C][C][=C][C][=C][C][S][C][=N][N][=C][N][Ring1][Branch1][C][Ring1][N][=Ring1][Branch2]
InChI: InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3
Topological polar surface area: 58.4
XLogP: 1.7
The molecule is a carbohydrate-containing antibiotic isolated from Actinomadura sp. MK73-NF4. It specifically inhibits the growth of gram-positive bacteria including multi-drug resistant strains such as Staphylococcus aureus MS9610 and menthicilin-resistant S.aureus (MRSA). It has a role as a metabolite, an antimicrobial agent and an antibacterial agent. It is an amide, an organochlorine compound, a monocarboxylic acid, a gamma-lactone, a macrocycle, a member of pyrroles, a trideoxyhexose derivative, a carbohydrate-containing antibiotic, an oxaspiro compound and a cyclic ketone.
IUPAC name: (1S,3S,6S,7E,10E,13R,16S,17S,18S,21R,22R,23Z)-17-[(2R,4R,5S,6R)-5-[(3-chloro-1H-pyrrole-2-carbonyl)amino]-4-hydroxy-6-methyloxan-2-yl]oxy-3,22-diethyl-23-hydroxy-6,8,18-trimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,10,14,23-pentaene-4-carboxylic acid
SMILES: CC[C@H]1C[C@]23OC(=O)/C(=C(\O)[C@@]4(CC)[C@@H]5CC[C@H](C)[C@H](O[C@H]6C[C@@H](O)[C@H](N=C(O)c7[nH]ccc7Cl)[C@@H](C)O6)[C@H]5C=C[C@H]4C/C=C/C/C(C)=C/[C@@]2(C)C=C1C(=O)O)C3=O
SELFIES: [C][C][C@H1][C][C@][O][C][=Branch1][C][=O][/C][=Branch2][#Branch1][#Branch1][=C][Branch1][C][\O][C@@][Branch1][Ring1][C][C][C@@H1][C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][#C][O][C@H1][C][C@@H1][Branch1][C][O][C@H1][Branch1][=C][N][=C][Branch1][C][O][C][NH1][C][=C][C][=Ring1][Branch1][Cl][C@@H1][Branch1][C][C][O][Ring1][P][C@H1][Ring2][Ring1][=Branch2][C][=C][C@H1][Ring2][Ring1][#C][C][/C][=C][/C][/C][Branch1][C][C][=C][/C@@][Ring2][Ring2][=C][Branch1][C][C][C][=C][Ring2][Branch1][Ring1][C][=Branch1][C][=O][O][C][Ring2][Branch1][Branch1][=O]
InChI: InChI=1S/C45H57ClN2O10/c1-7-26-21-45-39(51)34(42(55)58-45)38(50)44(8-2)27(12-10-9-11-23(3)20-43(45,6)22-29(26)41(53)54)14-15-28-30(44)16-13-24(4)37(28)57-33-19-32(49)35(25(5)56-33)48-40(52)36-31(46)17-18-47-36/h9-10,14-15,17-18,20,22,24-28,30,32-33,35,37,47,49-50H,7-8,11-13,16,19,21H2,1-6H3,(H,48,52)(H,53,54)/b10-9+,23-20+,38-34-/t24-,25+,26-,27+,28-,30+,32+,33-,35+,37-,43-,44+,45+/m0/s1
Topological polar surface area: 185.0
XLogP: 7.6
The molecule is a phenol that is a natural monoterpene derivative of cymene. An inhibitor of bacterial growth, it is used as a food additive. Potent activator of the human ion channels transient receptor potential V3 (TRPV3) and A1 (TRPA1). It has a role as a volatile oil component, a flavouring agent, an antimicrobial agent, an agrochemical and a TRPA1 channel agonist. It is a member of phenols, a p-menthane monoterpenoid and a botanical anti-fungal agent. It derives from a hydride of a p-cymene.
IUPAC name: 2-methyl-5-propan-2-ylphenol
SMILES: Cc1ccc(C(C)C)cc1O
SELFIES: [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][O]
InChI: InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3
Topological polar surface area: 20.2
XLogP: 3.1
The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which both acyl groups are specified as hexadecanoyl (palmitoyl); major species at pH 7.3. It is a phosphatidylglycerol 32:0(1-) and a 1-acyl-2-palmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-). It is a conjugate base of a 1,2-palmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol).
IUPAC name: [(2R)-2,3-di(hexadecanoyloxy)propyl] [(2S)-2,3-dihydroxypropyl] phosphate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][Branch1][C][O][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C38H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,43,44)/p-1/t35-,36+/m0/s1
Topological polar surface area: 152.0
XLogP: 12.1
The molecule is an aromatic ketone that is 2-fluoro-4'-bromobenzophenone in which the hydrogen at position 4 (meta to the fluoro group) is replaced by a 6-[methyl(prop-2-en-1-yl)amino]hexyl}oxy group. An inhibitor of lanosterol synthase. It has a role as an EC 5.4.99.7 (lanosterol synthase) inhibitor and an antineoplastic agent. It is an aromatic ketone, an aromatic ether, a member of monofluorobenzenes, a member of bromobenzenes, a tertiary amino compound and an olefinic compound. It derives from a benzophenone. It is a conjugate base of a Ro 48-8071(1+).
IUPAC name: (4-bromophenyl)-[2-fluoro-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanone
SMILES: C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1
SELFIES: [C][=C][C][N][Branch1][C][C][C][C][C][C][C][C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring1][S]
InChI: InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3
Topological polar surface area: 29.5
XLogP: 6.1
The molecule is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxyoctacosanoyl-CoA [(R)-3-hydroxymontanoyl-CoA]; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxyoctacosanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(3R)-3-hydroxyoctacosanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](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@@H1][Branch1][C][O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][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-1][O-1]
InChI: InChI=1S/C49H90N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h35-38,42-44,48,57,60-61H,4-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-4/t37-,38-,42-,43-,44+,48-/m1/s1
Topological polar surface area: 421.0
XLogP: 6.5
The molecule is an O-octadecadienoyl-L-carnitine where the acyl group specified is linoleyl. It has a role as a human metabolite and a human urinary metabolite. It derives from a linoleic acid.
IUPAC name: (3R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C25H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h9-10,12-13,23H,5-8,11,14-22H2,1-4H3/b10-9-,13-12-/t23-/m1/s1
Topological polar surface area: 66.4
XLogP: 7.2
The molecule is a dicarboxylic acid. It has a role as a mutagen and an EC 1.5.1.3 (dihydrofolate reductase) inhibitor. It derives from a folic acid.
IUPAC name: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
SMILES: N=c1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(N)[nH]1
SELFIES: [N][=C][N][=C][N][=C][C][Branch2][Ring2][Ring1][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][=N][C][Ring2][Ring1][#Branch2][=C][Branch1][C][N][NH1][Ring2][Ring1][#C]
InChI: InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1
Topological polar surface area: 219.0
XLogP: -2.0
The molecule is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-leucine. It is a dipeptide and an acetamide.
IUPAC name: (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
SMILES: CSCC[C@H](N=C(C)O)C(O)=N[C@@H](CC(C)C)C(=O)O
SELFIES: [C][S][C][C][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H24N2O4S/c1-8(2)7-11(13(18)19)15-12(17)10(5-6-20-4)14-9(3)16/h8,10-11H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t10-,11-/m0/s1
Topological polar surface area: 121.0
XLogP: 0.7
The molecule is a triterpenoid saponin with hederagenin as the sapogenin. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, an acetate ester and a primary alcohol. It derives from a hederagenin. It derives from a hydride of an oleanane.
IUPAC name: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3,4-diacetyloxy-5-hydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES: CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]34C)[C@]2(C)CO)OC[C@@H]1O
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch2][=Branch2][=C][O][C@H1][C][C][C@@][Branch1][C][C][C@@H1][Branch2][Branch2][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Ring1][Branch2][C][C][=C][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C][C][C@][Ring1][Branch2][Branch2][=Branch1][C][C][=Branch1][C][=O][O][C@@H1][O][C@H1][Branch2][Ring2][#Branch2][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Ring2][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][Ring2][Ring1][Ring2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][#C][O][C][C][C@][Ring2][Ring2][#C][Ring2][Branch1][Ring2][C][C@][Ring2][Branch1][=C][Branch1][C][C][C][O][O][C][C@@H1][Ring2][=Branch1][N][O]
InChI: InChI=1S/C57H90O24/c1-25-36(63)38(65)41(68)48(74-25)80-45-31(21-58)77-47(43(70)40(45)67)73-23-32-37(64)39(66)42(69)49(78-32)81-51(71)57-18-16-52(4,5)20-29(57)28-10-11-34-53(6)14-13-35(54(7,24-59)33(53)12-15-56(34,9)55(28,8)17-19-57)79-50-46(76-27(3)61)44(75-26(2)60)30(62)22-72-50/h10,25,29-50,58-59,62-70H,11-24H2,1-9H3/t25-,29-,30-,31+,32+,33+,34+,35-,36-,37+,38+,39-,40+,41+,42+,43+,44-,45+,46+,47+,48-,49-,50-,53-,54-,55+,56+,57-/m0/s1
Topological polar surface area: 366.0
XLogP: 0.3
The molecule is an N-acylsphinganine-1-phosphoethanolamine zwitterion in which the N-acyl group is specified as hexadecanoyl. It derives from a N-hexadecanoylsphinganine. It is a tautomer of a N-hexadecanoylsphinganine-1-phosphoethanolamine.
IUPAC name: 2-azaniumylethyl [(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] phosphate
SMILES: CCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)(O)OCCN)[C@H](O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C36H75N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(39)34(33-44-45(41,42)43-32-31-37)38-36(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,39H,3-33,37H2,1-2H3,(H,38,40)(H,41,42)/t34-,35+/m0/s1
Topological polar surface area: 136.0
XLogP: 11.8
The molecule is a methyl ester that is uridine which is substituted at position 5 on the uracil ring by a methoxycarbonylmethoxy group. It is a member of uridines and a methyl ester.
IUPAC name: methyl 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxyacetate
SMILES: COC(=O)COc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1O
SELFIES: [C][O][C][=Branch1][C][=O][C][O][C][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=Branch1][C][=O][N][=C][Ring1][S][O]
InChI: InChI=1S/C12H16N2O9/c1-21-7(16)4-22-5-2-14(12(20)13-10(5)19)11-9(18)8(17)6(3-15)23-11/h2,6,8-9,11,15,17-18H,3-4H2,1H3,(H,13,19,20)/t6-,8-,9-,11-/m1/s1
Topological polar surface area: 155.0
XLogP: -1.9
The molecule is an alkylammonium sulfate obtained by combining (S)-orciprenaline and sulfuric acid in a 2:1 ratio. It contains a (S)-orciprenaline(1+). It is an enantiomer of a (R)-orciprenaline sulfate.
IUPAC name: 5-[(1S)-1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol;sulfuric acid
SMILES: CC(C)NC[C@@H](O)c1cc(O)cc(O)c1.CC(C)NC[C@@H](O)c1cc(O)cc(O)c1.O=S(=O)(O)O
SELFIES: [C][C][Branch1][C][C][N][C][C@@H1][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2].[C][C][Branch1][C][C][N][C][C@@H1][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2].[O][=S][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/2C11H17NO3.H2O4S/c2*1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8;1-5(2,3)4/h2*3-5,7,11-15H,6H2,1-2H3;(H2,1,2,3,4)/t2*11-;/m11./s1
Topological polar surface area: 228.0
The molecule is pentaanion of citramalyl-CoA arising from deprotonation of phosphate, diphosphate and carboxy functions. It is a conjugate base of a citramalyl-CoA.
IUPAC name: 4-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-hydroxy-2-methyl-4-oxobutanoate
SMILES: CC(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-])C(=O)[O-]
SELFIES: [C][C][Branch1][C][O][Branch2][#Branch1][Branch2][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][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-1][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-5/t13-,17-,18-,19+,23-,26?/m1/s1
Topological polar surface area: 461.0
XLogP: -6.3
The molecule is a dihydroxy monocarboxylic acid that is tricosanoic acid in which the pro-R hydrogen at position 3 and and one of the hydrogens of the terminal methyl group are replaced by hydroxy groups. It is a 3-hydroxy carboxylic acid, a very long-chain fatty acid, an omega-hydroxy fatty acid and a dihydroxy monocarboxylic acid. It derives from a tricosanoic acid.
IUPAC name: (3R)-3,23-dihydroxytricosanoic acid
SMILES: O=C(O)C[C@H](O)CCCCCCCCCCCCCCCCCCCCO
SELFIES: [O][=C][Branch1][C][O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C23H46O4/c24-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-22(25)21-23(26)27/h22,24-25H,1-21H2,(H,26,27)/t22-/m1/s1
Topological polar surface area: 77.8
XLogP: 8.0
The molecule is a polycyclic cage that is platensimycin with a 1,3-oxazinane ring fused onto the aromatic ring. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a benzoxazine, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin.
IUPAC name: 3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]-N-(7-hydroxy-2,4-dioxo-1,3-benzoxazin-8-yl)propanamide
SMILES: C[C@]12C[C@@]34C=CC(=O)[C@@](C)(CCC(O)=Nc5c(O)ccc6c(O)nc(=O)oc56)[C@@H]3[C@H](C[C@@H]1C4)O2
SELFIES: [C][C@][C][C@@][C][=C][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch2][Ring1][#C][C][C][C][Branch1][C][O][=N][C][=C][Branch1][C][O][C][=C][C][C][Branch1][C][O][=N][C][=Branch1][C][=O][O][C][Ring1][=N][=Ring1][Branch2][C@@H1][Ring2][Ring1][#Branch2][C@H1][Branch1][#Branch2][C][C@@H1][Ring2][Ring1][#C][C][Ring2][Ring1][=C][O][Ring2][Ring1][P]
InChI: InChI=1S/C25H26N2O7/c1-23(16(29)5-8-25-10-12-9-15(20(23)25)34-24(12,2)11-25)7-6-17(30)26-18-14(28)4-3-13-19(18)33-22(32)27-21(13)31/h3-5,8,12,15,20,28H,6-7,9-11H2,1-2H3,(H,26,30)(H,27,31,32)/t12-,15+,20+,23-,24+,25+/m1/s1
Topological polar surface area: 131.0
XLogP: 1.7
The molecule is a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a chlorinated steroid, a steroid ester and an acetate ester. It has a role as an androgen antagonist and a progestin. It derives from a cyproterone.
IUPAC name: [(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate
SMILES: CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C
SELFIES: [C][C][=Branch1][C][=O][O][C@][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][C@H1][C@@H1][C][=C][Branch1][C][Cl][C][=C][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@@][Ring2][Ring1][C][Ring2][Ring1][Branch2][C]
InChI: InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1
Topological polar surface area: 60.4
XLogP: 3.6
The molecule is a carbohydrate acid anion that is the conjugate base of 2,4-didehydro-3-deoxy-L-rhamnonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 2,4-didehydro-3-deoxy-L-rhamnonic acid.
IUPAC name: (5S)-5-hydroxy-2,4-dioxohexanoate
SMILES: C[C@H](O)C(=O)CC(=O)C(=O)[O-]
SELFIES: [C][C@H1][Branch1][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H8O5/c1-3(7)4(8)2-5(9)6(10)11/h3,7H,2H2,1H3,(H,10,11)/p-1/t3-/m0/s1
Topological polar surface area: 94.5
XLogP: -0.1
The molecule is a member of the class of dihydrochalcones that is dihydrochalcone substituted by hydroxy groups at positions 2' and 6' and a methoxy group at position 4' respectively. It has a role as an antiplasmodial drug and a radical scavenger. It is a member of dihydrochalcones, a polyphenol and a monomethoxybenzene. It derives from a dihydrochalcone.
IUPAC name: 1-(2,6-dihydroxy-4-methoxyphenyl)-3-phenylpropan-1-one
SMILES: COc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring2][Ring1][C]
InChI: InChI=1S/C16H16O4/c1-20-12-9-14(18)16(15(19)10-12)13(17)8-7-11-5-3-2-4-6-11/h2-6,9-10,18-19H,7-8H2,1H3
Topological polar surface area: 66.8
XLogP: 3.3
The molecule is dianion of 5-amino-6-(5-phosphoribitylamino)uracil arising from deprotonation of both phosphate OH groups. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-amino-6-(5-phospho-D-ribitylamino)uracil.
IUPAC name: [(2R,3S,4S)-5-[(5-amino-2,4-dioxo-1H-pyrimidin-6-yl)amino]-2,3,4-trihydroxypentyl] phosphate
SMILES: Nc1c([O-])nc([O-])nc1NC[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
SELFIES: [N][C][=C][Branch1][C][O-1][N][=C][Branch1][C][O-1][N][=C][Ring1][Branch2][N][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C9H17N4O9P/c10-5-7(12-9(18)13-8(5)17)11-1-3(14)6(16)4(15)2-22-23(19,20)21/h3-4,6,14-16H,1-2,10H2,(H2,19,20,21)(H3,11,12,13,17,18)/p-2/t3-,4+,6-/m0/s1
Topological polar surface area: 229.0
XLogP: -4.5
The molecule is a tricarboxylic acid that is hexa-2,4-dienedioic acid which is substituted at position 3 by a 2-carboxy-1-hydroxyethyl group (the 2Z,4E isomer; a mixture of isomers at the carbon bearing the alcoholic hydroxy group). It has been produced from trans-caffeic acid using Aspergillus niger, but the conversion rate was increased 3.5 times by using a coculture of Streptomyces coelicolor and Aspergillus niger. It has a role as an Aspergillus metabolite. It is a tricarboxylic acid, a secondary alcohol and an olefinic compound.
IUPAC name: (E,4Z)-4-(carboxymethylidene)-5-hydroxyhept-2-enedioic acid
SMILES: O=C(O)/C=C(/C=C/C(=O)O)C(O)CC(=O)O
SELFIES: [O][=C][Branch1][C][O][/C][=C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O][C][Branch1][C][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H10O7/c10-6(4-9(15)16)5(3-8(13)14)1-2-7(11)12/h1-3,6,10H,4H2,(H,11,12)(H,13,14)(H,15,16)/b2-1+,5-3-
Topological polar surface area: 132.0
XLogP: -0.9