introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3.
IUPAC name: (2R)-2-[(1R)-1-hydroxy-18-[(1R,2S)-2-[(17R,18R)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]octadecyl]hexacosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@H](O)CCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCC[C@@H](OC)[C@H](C)CCCCCCCCCCCCCCCCCC
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@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][Ring1][O][C][C@H1][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C85H168O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-32-39-45-51-57-63-69-75-82(85(87)88)83(86)76-70-64-58-52-46-40-33-29-31-37-43-49-55-61-67-73-80-78-81(80)74-68-62-56-50-44-38-34-35-41-47-53-59-65-71-77-84(89-4)79(3)72-66-60-54-48-42-36-30-22-20-18-16-14-12-10-8-6-2/h79-84,86H,5-78H2,1-4H3,(H,87,88)/t79-,80-,81+,82-,83-,84-/m1/s1
Topological polar surface area: 66.8
XLogP: 40.2
The molecule is an ortho-fused heteroarene that is a benzopyridine in which the N atom not directly attached to the benzene ring. It is a mancude organic heterobicyclic parent, an azaarene, an ortho-fused heteroarene and a member of isoquinolines.
IUPAC name: isoquinoline
SMILES: c1ccc2cnccc2c1
SELFIES: [C][=C][C][=C][C][=N][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
InChI: InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
Topological polar surface area: 12.9
XLogP: 2.1
The molecule is a monocarboxylic acid anion that is the conjugate base of 6-ketopiperidine-2-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 6-ketopiperidine-2-carboxylic acid.
IUPAC name: 6-oxopiperidine-2-carboxylate
SMILES: O=C(O)C1CCCC([O-])=N1
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][Branch1][C][O-1][=N][Ring1][#Branch1]
InChI: InChI=1S/C6H9NO3/c8-5-3-1-2-4(7-5)6(9)10/h4H,1-3H2,(H,7,8)(H,9,10)/p-1
Topological polar surface area: 69.2
XLogP: 0.2
The molecule is a sterol 3-beta-D-glucoside having diosgenin as the sterol component. It has a role as a metabolite. It is a sterol 3-beta-D-glucoside, a monosaccharide derivative, a hexacyclic triterpenoid and a spiroketal. It derives from a diosgenin. It derives from a hydride of a spirostan.
IUPAC name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol
SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
SELFIES: [C][C@@H1][C][C][C@@][Branch1][Branch1][O][C][Ring1][=Branch1][O][C@H1][C][C@H1][C@@H1][C][C][=C][C][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][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][O][Branch1][C][C][C@H1][Ring2][Ring1][#C][C@@H1][Ring2][Ring2][Ring2][C]
InChI: InChI=1S/C33H52O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h5,17-18,20-30,34-37H,6-16H2,1-4H3/t17-,18+,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,33-/m1/s1
Topological polar surface area: 118.0
XLogP: 4.1
The molecule is a branched octasaccharide comprising six D-arabinofuranose and two mannopyranose units, in an assembly consisting of two arabinose residues linked alpha(1->5), with alpha-arabinosyl-(1->2)-[alpha-mannosyl-(1->5)]-alpha-arabinosyl trisaccharide units linked to the 3- and 5-positions of the residue distal from the reducing-end residue.
IUPAC name: (2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5S)-4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[[(2R,3S,4S,5S)-3-[(2R,3S,4R,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-yl]oxy-4-hydroxy-5-[[(2R,3S,4S)-3,4,5-trihydroxyoxolan-2-yl]methoxy]oxolan-2-yl]methoxy]-3-hydroxyoxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4OC(O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][=Branch2][Ring1][O][C][C@H1][O][C@H1][Branch2][#Branch1][Ring1][O][C][C@H1][O][C@H1][Branch1][P][O][C][C@H1][O][C][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O][C@@H1][Branch1][C][O][C@@H1][Ring1][S][O][C@H1][O][C@H1][Branch2][Ring1][=Branch1][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C@@H1][Branch1][P][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C@@H1][Ring2][Branch1][#C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][#Branch2][O]
InChI: InChI=1S/C42H70O35/c43-1-9-17(47)24(54)29(59)36(68-9)63-6-14-22(52)33(76-39-27(57)19(49)11(3-45)70-39)41(72-14)66-8-16-32(31(61)38(74-16)65-5-13-21(51)26(56)35(62)67-13)75-42-34(77-40-28(58)20(50)12(4-46)71-40)23(53)15(73-42)7-64-37-30(60)25(55)18(48)10(2-44)69-37/h9-62H,1-8H2/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32-,33+,34+,35?,36+,37+,38+,39+,40+,41+,42-/m1/s1
Topological polar surface area: 543.0
XLogP: -12.2
The molecule is an oxopentanoic acid with the oxo group in the 5-position. It is an omega-oxo fatty acid, an aldehydic acid and an oxopentanoic acid. It is a conjugate acid of a 5-oxopentanoate.
IUPAC name: 5-oxopentanoic acid
SMILES: O=CCCCC(=O)O
SELFIES: [O][=C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H8O3/c6-4-2-1-3-5(7)8/h4H,1-3H2,(H,7,8)
Topological polar surface area: 54.4
XLogP: -0.5
The molecule is a ketone hydrate that is naphthalene-1,2,3,4-tetrone in which water has been added to the keto groups at positions 2 and 3. It has been used as an antiviral agent in nasal ointment. It has a role as an antipsoriatic, an antibacterial agent and a topoisomerase inhibitor. It is a member of tetralins and a ketone hydrate. It derives from a naphthalene-1,2,3,4-tetrone.
IUPAC name: 2,2,3,3-tetrahydroxynaphthalene-1,4-dione
SMILES: O=C1c2ccccc2C(=O)C(O)(O)C1(O)O
SELFIES: [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][C][O][C][Ring1][=N][Branch1][C][O][O]
InChI: InChI=1S/C10H8O6/c11-7-5-3-1-2-4-6(5)8(12)10(15,16)9(7,13)14/h1-4,13-16H
Topological polar surface area: 115.0
XLogP: -1.5
The molecule is a tetrahydropyridine that is 1,2,3,6-tetrahydropyridine substituted by a methyl group at position 1 and a phenyl group at position 4. It has a role as a neurotoxin. It is a member of methylpyridines, a phenylpyridine and a tetrahydropyridine.
IUPAC name: 1-methyl-4-phenyl-3,6-dihydro-2H-pyridine
SMILES: CN1CC=C(c2ccccc2)CC1
SELFIES: [C][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N]
InChI: InChI=1S/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3
Topological polar surface area: 3.2
XLogP: 2.7
The molecule is a sterol ester that is the O-succinoyl derivative of 3beta-hydroxy-5alpha-pregnan-20-one. It is a dicarboxylic acid monoester, a sterol ester, a 20-oxo steroid and a hemisuccinate.
IUPAC name: 4-[[(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C@H1][C][C@@H1][Branch1][=N][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]
InChI: InChI=1S/C25H38O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h16-21H,4-14H2,1-3H3,(H,27,28)/t16-,17-,18-,19+,20-,21-,24-,25+/m0/s1
Topological polar surface area: 80.7
XLogP: 4.9
The molecule is a taxane diterpenoid that is paclitaxel which is lacking the N-benzoyl group. It is a biosynthetic precursor of paclitaxel. It has a role as a metabolite. It is a primary amino compound, a taxane diterpenoid, a tetracyclic diterpenoid and an acetate ester. It derives from a baccatin III. It is a conjugate base of a 3'-N-debenzoyltaxol(1+).
IUPAC name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-amino-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](N)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C][=Branch1][C][=O][C@@][Branch1][C][C][C@H1][Branch2][Branch1][#C][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Branch1][C][O][C][C@H1][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring2][Ring2][C][Ring2][Ring1][Branch1][Branch1][C][C][C][C@][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][O][C@@H1][Ring1][Branch2][C][C@@H1][Ring2][Ring2][=C][O]
InChI: InChI=1S/C40H47NO13/c1-20-25(52-36(48)30(45)29(41)23-13-9-7-10-14-23)18-40(49)34(53-35(47)24-15-11-8-12-16-24)32-38(6,26(44)17-27-39(32,19-50-27)54-22(3)43)33(46)31(51-21(2)42)28(20)37(40,4)5/h7-16,25-27,29-32,34,44-45,49H,17-19,41H2,1-6H3/t25-,26-,27+,29-,30+,31+,32-,34-,38+,39-,40+/m0/s1
Topological polar surface area: 218.0
XLogP: 1.7
The molecule is a seventenn-membered polypeptide consisting of Phe, Gly, Gly, Phe, Thr, Gly, Ala, Arg, Lys, Ser, Ala, Arg, Lys, Leu, Ala, Asn and Gln residue joined in sequence. It has a role as a human metabolite and a rat metabolite. It is an organic molecular entity and a polypeptide.
IUPAC name: (2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
SMILES: CC(C)C[C@H](N=C(O)[C@H](CCCCN)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](C)N=C(O)[C@H](CO)N=C(O)[C@H](CCCCN)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](C)N=C(O)CN=C(O)[C@@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)CN=C(O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(O)=N[C@@H](C)C(O)=N[C@@H](CC(=N)O)C(O)=N[C@@H](CCC(=N)O)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch2][O][N][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@@H1][Branch2][Ring2][S][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C79H129N27O22/c1-41(2)33-54(72(122)95-44(5)66(116)103-56(36-59(84)110)73(123)102-53(77(127)128)27-28-58(83)109)104-70(120)49(23-13-15-29-80)100-69(119)52(26-18-32-90-79(87)88)99-65(115)43(4)96-75(125)57(40-107)105-71(121)50(24-14-16-30-81)101-68(118)51(25-17-31-89-78(85)86)98-64(114)42(3)94-61(112)39-93-76(126)63(45(6)108)106-74(124)55(35-47-21-11-8-12-22-47)97-62(113)38-91-60(111)37-92-67(117)48(82)34-46-19-9-7-10-20-46/h7-12,19-22,41-45,48-57,63,107-108H,13-18,23-40,80-82H2,1-6H3,(H2,83,109)(H2,84,110)(H,91,111)(H,92,117)(H,93,126)(H,94,112)(H,95,122)(H,96,125)(H,97,113)(H,98,114)(H,99,115)(H,100,119)(H,101,118)(H,102,123)(H,103,116)(H,104,120)(H,105,121)(H,106,124)(H,127,128)(H4,85,86,89)(H4,87,88,90)/t42-,43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1
Topological polar surface area: 831.0
XLogP: -10.2
The molecule is a diamine that is ergoline in which the beta-hydrogen at position 8 is replaced by a (methylthio)methyl group and the hydrogen attached to the piperidine nitrogen (position 6) is replaced by a propyl group. A dopamine D2 receptor agonist which also has D1 and D2 agonist properties, it is used as the mesylate salt in the management of Parkinson's disease, although it was withdrawn from the U.S. and Canadian markets in 2007 due to an increased risk of cardiac valve dysfunction. It has a role as an antiparkinson drug and a dopamine agonist. It is a diamine, an organic heterotetracyclic compound and a methyl sulfide. It is a conjugate base of a pergolide(1+).
IUPAC name: (6aR,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
SMILES: CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
SELFIES: [C][C][C][N][C][C@H1][Branch1][Ring2][C][S][C][C][C@@H1][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][Ring2][Ring1][Ring1]
InChI: InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1
Topological polar surface area: 44.3
XLogP: 4.2
The molecule is a nucleobase analogue that is uracil substituted at positions 5 and 6 by hydroxy groups. It has a role as a Mycoplasma genitalium metabolite. It is a pyrimidone, a nucleobase analogue and a hydroxypyrimidine. It derives from a uracil.
IUPAC name: 5,6-dihydroxy-1H-pyrimidine-2,4-dione
SMILES: Oc1nc(O)c(O)c(O)n1
SELFIES: [O][C][=N][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=N][Ring1][=Branch2]
InChI: InChI=1S/C4H4N2O4/c7-1-2(8)5-4(10)6-3(1)9/h7H,(H3,5,6,8,9,10)
Topological polar surface area: 98.7
XLogP: -1.3
The molecule is a tetracyclic diterpenoid isolated from the seed kernels of Caesalpinia crista that has been found to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an acetate ester, a cyclic ether, a tertiary alcohol and a tetracyclic diterpenoid.
IUPAC name: [(1S,3R,4aR,6aR,11aS,11bS)-1-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-3-yl] acetate
SMILES: C=C1c2ccoc2C[C@H]2[C@H]1CC[C@@]1(O)C(C)(C)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@]21C
SELFIES: [C][=C][C][C][=C][O][C][=Ring1][Branch1][C][C@H1][C@H1][Ring1][=Branch2][C][C][C@@][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Ring2][Ring1][Branch1][Ring1][P][C]
InChI: InChI=1S/C24H32O6/c1-13-16-7-9-24(27)22(4,5)20(29-14(2)25)12-21(30-15(3)26)23(24,6)18(16)11-19-17(13)8-10-28-19/h8,10,16,18,20-21,27H,1,7,9,11-12H2,2-6H3/t16-,18-,20+,21-,23-,24+/m0/s1
Topological polar surface area: 86.0
XLogP: 3.3
The molecule is a steroid acid anion that is the conjugate base of isoursodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an isoursodeoxycholic acid.
IUPAC name: (4R)-4-[(3S,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@H1][C][C][C@H1][C@@H1][C@@H1][Branch1][C][O][C][C@@H1][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1
Topological polar surface area: 80.6
XLogP: 5.6
The molecule is a steroid acid anion that is the conjugate base of 3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid.
IUPAC name: (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate
SMILES: C[C@H](C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
InChI: InChI=1S/C22H30O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h8,10,12-13,16-19H,4-7,9,11H2,1-3H3,(H,24,25)/p-1/t13-,16-,17+,18-,19-,21-,22+/m0/s1
Topological polar surface area: 57.2
XLogP: 5.7
The molecule is a branched amino pentasaccharide comprising two galactosyl-(1->4)-N-acetylglucosaminyl units linked beta(1->3) and beta(1->6) to an alpha-D-galactose residue; beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc with alpha configuration at the reducing-end anomeric centre. It has a role as an epitope.
IUPAC name: N-[(2R,3R,4R,5S,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2N=C(C)O)[C@@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2N=C(C)O)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Ring2][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][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][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][S][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][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][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][N][=C][Branch1][C][C][O][O][C@@H1][Ring2][Branch1][N][O]
InChI: InChI=1S/C36H61N3O26/c1-9(44)37-17-23(50)29(63-35-27(54)25(52)20(47)12(4-40)59-35)14(6-42)61-33(17)57-8-16-22(49)31(19(32(56)58-16)39-11(3)46)65-34-18(38-10(2)45)24(51)30(15(7-43)62-34)64-36-28(55)26(53)21(48)13(5-41)60-36/h12-36,40-43,47-56H,4-8H2,1-3H3,(H,37,44)(H,38,45)(H,39,46)/t12-,13-,14-,15-,16-,17-,18-,19-,20+,21+,22+,23-,24-,25+,26+,27-,28-,29-,30-,31-,32+,33-,34+,35+,36+/m1/s1
Topological polar surface area: 454.0
XLogP: -10.6
The molecule is a glycosylgalactose comprising two D-galactose units joined via an alpha-(1->3) linkage. It has a role as an antigen, an epitope and a carbohydrate allergen.
IUPAC name: (3R,4S,5S,6R)-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol
SMILES: OC[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: [O][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/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8-,9-,10+,11?,12-/m1/s1
Topological polar surface area: 190.0
XLogP: -4.2
The molecule is an aspidosperma alkaloid that is (5alpha,12beta,19alpha)-2,3-didehydroaspidospermidine which is substituted at position 3 by a methoxycarbonyl group. A natural product found in several species in the Apocynaceae (dogbane) family, including Alstonia spatulata. It has a role as a plant metabolite and an antiplasmodial drug. It is an Aspidosperma alkaloid, a methyl ester, an organic heteropentacyclic compound, an organonitrogen heterocyclic compound, a tertiary amino compound and a secondary amino compound. It is a conjugate base of a (-)-vincadifformine(1+). It is an enantiomer of a (+)-vincadifformine.
IUPAC name: methyl (1R,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
SMILES: CC[C@]12CCCN3CC[C@]4(C(=C(C(=O)OC)C1)Nc1ccccc14)[C@@H]32
SELFIES: [C][C][C@][C][C][C][N][C][C][C@][Branch2][Ring1][O][C][=Branch1][=N][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C@@H1][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C21H26N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-5,7-8,19,22H,3,6,9-13H2,1-2H3/t19-,20-,21-/m0/s1
Topological polar surface area: 41.6
XLogP: 3.5
The molecule is an L-isoleucine derivative that is L-isoleucine bearing a (4S)-hydroxy substituent. It has a role as a plant metabolite. It is an amino alcohol, a L-isoleucine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a (4S)-4-hydroxy-L-isoleucine zwitterion.
IUPAC name: (2S,3R,4S)-2-amino-4-hydroxy-3-methylpentanoic acid
SMILES: C[C@@H]([C@H](C)O)[C@H](N)C(=O)O
SELFIES: [C][C@@H1][Branch1][=Branch1][C@H1][Branch1][C][C][O][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H13NO3/c1-3(4(2)8)5(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t3-,4-,5-/m0/s1
Topological polar surface area: 83.6
XLogP: -2.8
The molecule is an isoprostane that is prostaglandin F2alpha having inverted stereochemistry at the 8-position. It has a role as a bronchoconstrictor agent, a vasoconstrictor agent and a biomarker. It derives from a prostaglandin F2alpha. It is a conjugate acid of an 8-epi-prostaglandin F2alpha(1-).
IUPAC name: (Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@@H1][C@H1][Branch1][N][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][C@H1][Ring1][#C][O]
InChI: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1
Topological polar surface area: 98.0
XLogP: 2.7