introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a tetramethoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7 and 8 and an acetoxy group at position 4'. It is a tetramethoxyflavone and an acetate ester. It derives from a flavone.
IUPAC name: [4-(5,6,7,8-tetramethoxy-4-oxochromen-2-yl)phenyl] acetate
SMILES: COc1c(OC)c(OC)c2c(=O)cc(-c3ccc(OC(C)=O)cc3)oc2c1OC
SELFIES: [C][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][C][=Branch1][C][=O][C][=C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][O][C][Ring1][P][=C][Ring2][Ring1][=Branch2][O][C]
InChI: InChI=1S/C21H20O8/c1-11(22)28-13-8-6-12(7-9-13)15-10-14(23)16-17(24-2)19(25-3)21(27-5)20(26-4)18(16)29-15/h6-10H,1-5H3
Topological polar surface area: 89.5
XLogP: 2.8
The molecule is a phenylpropanoid that is trans-p-coumaryl alcohol in which the hydrogen from the allylic hydroxy group is replaced by an acetyl group. It is a phenylpropanoid, a member of phenols and an acetate ester. It derives from a trans-p-coumaryl alcohol.
IUPAC name: [(E)-3-(4-hydroxyphenyl)prop-2-enyl] acetate
SMILES: CC(=O)OC/C=C/c1ccc(O)cc1
SELFIES: [C][C][=Branch1][C][=O][O][C][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C11H12O3/c1-9(12)14-8-2-3-10-4-6-11(13)7-5-10/h2-7,13H,8H2,1H3/b3-2+
Topological polar surface area: 46.5
XLogP: 1.9
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#25. It derives from an oscr#25. It is a conjugate acid of an oscr#25-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)-15-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentadec-2-enethioate
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch2][=Branch1][O][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][C][O][C][C@H1][Ring2][=Branch1][Branch2][O]
InChI: InChI=1S/C42H72N7O21P3S/c1-27-28(50)22-29(51)41(67-27)64-20-15-13-11-9-7-5-4-6-8-10-12-14-16-32(53)74-21-19-44-31(52)17-18-45-39(56)36(55)42(2,3)24-66-73(62,63)70-72(60,61)65-23-30-35(69-71(57,58)59)34(54)40(68-30)49-26-48-33-37(43)46-25-47-38(33)49/h14,16,25-30,34-36,40-41,50-51,54-55H,4-13,15,17-24H2,1-3H3,(H,44,52)(H,45,56)(H,60,61)(H,62,63)(H2,43,46,47)(H2,57,58,59)/b16-14+/t27-,28+,29+,30+,34+,35+,36-,40+,41+/m0/s1
Topological polar surface area: 448.0
XLogP: -0.7
The molecule is an N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine that has R configuration. [The antidepressant drug fluoxetine is a racemate comprising equimolar amounts of (R)- and (S)-fluoxetine]. It has a role as an antidepressant and a serotonin uptake inhibitor. It is a conjugate base of a (R)-fluoxetine(1+). It is an enantiomer of a (S)-fluoxetine.
IUPAC name: (3R)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
SMILES: CNCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
SELFIES: [C][N][C][C][C@@H1][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m1/s1
Topological polar surface area: 21.3
XLogP: 4.0
The molecule is a dihydroxydocosahexaenoic acid that is (4Z,7Z,11E,13E,15Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at positions 10 and 17 (the 10R,17S-stereoisomer). Protectin D1 is one of the specialised proresolving mediators. When produced in neural tissues, it is called neuroprotectin D1 It has a role as an anti-inflammatory agent, a neuroprotective agent, a PPARgamma agonist, an apoptosis inhibitor, a hepatoprotective agent, a human xenobiotic metabolite and a specialised pro-resolving mediator. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol.
IUPAC name: (4Z,7Z,10R,11E,13E,15Z,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoic acid
SMILES: CC/C=C\C[C@H](O)/C=C\C=C\C=C\[C@H](O)C/C=C\C/C=C\CCC(=O)O
SELFIES: [C][C][/C][=C][\C][C@H1][Branch1][C][O][/C][=C][\C][=C][\C][=C][\C@H1][Branch1][C][O][C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5-,9-8+,10-3-,11-6-,17-12-,18-13+/t20-,21+/m0/s1
Topological polar surface area: 77.8
XLogP: 4.0
The molecule is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 16, 23 and 29 and an oxo group at position 3. It has been isolated from the stem bark of Kalopanax pictus and has been shown to exhibit anti-inflammatory activity. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a cyclic terpene ketone. It derives from a hydride of an oleanane.
IUPAC name: (2R,4aR,5R,6aR,6aS,6bR,8aR,9R,12aR,14bS)-5-hydroxy-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
SMILES: C[C@@]1(CO)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
SELFIES: [C][C@@][Branch1][Ring1][C][O][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C@][Branch1][C][C][C][=Branch2][Ring2][C][=C][C][C@@H1][C@@][Branch1][C][C][C][C][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Ring1][O][C][C][C@][Ring1][#C][Ring2][Ring1][Ring2][C][C@@H1][Ring2][Ring1][=N][C][Ring2][Ring2][Ring1]
InChI: InChI=1S/C30H46O6/c1-25(16-31)12-13-30(24(35)36)19(14-25)18-6-7-21-26(2)10-9-22(33)27(3,17-32)20(26)8-11-28(21,4)29(18,5)15-23(30)34/h6,19-21,23,31-32,34H,7-17H2,1-5H3,(H,35,36)/t19-,20+,21+,23+,25+,26-,27-,28+,29+,30+/m0/s1
Topological polar surface area: 115.0
XLogP: 4.3
The molecule is a beta-D-glucosiduronic acid (beta-D-glucuronide) that is a metabolite of diclofenac. It has a role as a drug metabolite. It is a beta-D-glucosiduronic acid, a dichlorobenzene, a monocarboxylic acid and a secondary amino compound. It derives from a diclofenac.
IUPAC name: (2S,3S,4S,5R,6S)-6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=C][Branch2][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O]
InChI: InChI=1S/C20H19Cl2NO8/c21-10-5-3-6-11(22)14(10)23-12-7-2-1-4-9(12)8-13(24)30-20-17(27)15(25)16(26)18(31-20)19(28)29/h1-7,15-18,20,23,25-27H,8H2,(H,28,29)/t15-,16-,17+,18-,20+/m0/s1
Topological polar surface area: 146.0
XLogP: 2.6
The molecule is an eight-membered oligopeptide comprising Arg, Pro, Pro, Gly, Phe, Ser, Pro and Phe residues joined in sequence. It is an analogue of bradykinin lacking the Arg residue at position 9. It has a role as a bradykinin receptor B2 agonist. It is a conjugate base of a [des-Arg(9)]-bradykinin(1+).
IUPAC name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILES: N=C(N)NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(O)=NCC(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CO)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(=O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][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][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][C][C@H1][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]
InChI: InChI=1S/C44H61N11O10/c45-29(15-7-19-48-44(46)47)40(61)55-22-10-18-35(55)42(63)54-21-8-16-33(54)38(59)49-25-36(57)50-30(23-27-11-3-1-4-12-27)37(58)52-32(26-56)41(62)53-20-9-17-34(53)39(60)51-31(43(64)65)24-28-13-5-2-6-14-28/h1-6,11-14,29-35,56H,7-10,15-26,45H2,(H,49,59)(H,50,57)(H,51,60)(H,52,58)(H,64,65)(H4,46,47,48)/t29-,30-,31-,32-,33-,34-,35-/m0/s1
Topological polar surface area: 325.0
XLogP: -3.3
The molecule is a glycophytoceramide having a 4-O-(3,4-difluorobenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
IUPAC name: N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-5-[(3,4-difluorophenyl)methoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCc2ccc(F)c(F)c2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
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][Branch1][C][O][=N][C@@H1][Branch2][Ring2][=Branch1][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][P][O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C57H103F2NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-52(63)60-49(53(64)50(62)38-36-34-32-30-28-16-14-12-10-8-6-4-2)45-68-57-55(66)54(65)56(51(43-61)69-57)67-44-46-40-41-47(58)48(59)42-46/h40-42,49-51,53-57,61-62,64-66H,3-39,43-45H2,1-2H3,(H,60,63)/t49-,50+,51+,53-,54+,55+,56-,57-/m0/s1
Topological polar surface area: 158.0
XLogP: 17.7
The molecule is an anionic ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-Cer(d18:0/2-OH-24:0).
IUPAC name: [(2S,3R)-3-hydroxy-2-[[(2S)-2-hydroxytetracosanoyl]amino]octadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C([O-])=N[C@@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
SELFIES: [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][Branch1][C][O-1][=N][C@@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C48H96NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(51)48(57)49-39(40(50)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)38-60-62(58,59)61-47-45(55)43(53)42(52)44(54)46(47)56/h39-47,50-56H,3-38H2,1-2H3,(H,49,57)(H,58,59)/p-1/t39-,40+,41-,42?,43-,44+,45+,46+,47?/m0/s1
Topological polar surface area: 229.0
XLogP: 13.1
The molecule is a 3-oxo Delta(4)-steroid that is estr-4-ene substituted by a beta-hydroxy group at position 17 and an alpha-methyl group at position 2. It is a 3-oxo-Delta(4) steroid and a 17beta-hydroxy steroid. It derives from a hydride of an estrane.
IUPAC name: (2R,8R,9S,10R,13S,14S,17S)-17-hydroxy-2,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES: C[C@@H]1C[C@H]2C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
SELFIES: [C][C@@H1][C][C@H1][C][=Branch1][=Branch1][=C][C][Ring1][=Branch1][=O][C][C][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@@H1][Ring1][O][Ring1][#Branch1]
InChI: InChI=1S/C19H28O2/c1-11-9-15-12(10-17(11)20)3-4-14-13(15)7-8-19(2)16(14)5-6-18(19)21/h10-11,13-16,18,21H,3-9H2,1-2H3/t11-,13+,14-,15+,16+,18+,19+/m1/s1
Topological polar surface area: 37.3
XLogP: 3.2
The molecule is an (omega-1)-hydroxy fatty acid that is (17R)-17-hydroxyoctadecanoic acid ((17R)-17-hydroxystearic acid) in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a hydroxyoctadecanoic acid. It derives from a (R)-17-hydroxyoctadecanoic acid.
IUPAC name: (3R,17R)-3,17-dihydroxyoctadecanoic acid
SMILES: C[C@@H](O)CCCCCCCCCCCCC[C@@H](O)CC(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H36O4/c1-16(19)13-11-9-7-5-3-2-4-6-8-10-12-14-17(20)15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/t16-,17-/m1/s1
Topological polar surface area: 77.8
XLogP: 5.2
The molecule is a 3-oxo-Delta(4)-steroid that is progesterone in which the hydrogen at the 6beta-position is substituted by a hydroxy group. It is a 20-oxo steroid, a 3-oxo-Delta(4) steroid and a 6beta-hydroxy steroid.
IUPAC name: (6R,8S,9S,10R,13S,14S,17S)-17-acetyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=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@@H1][Branch1][C][O][C][=C][C][=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/C21H30O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h10,14-17,19,24H,4-9,11H2,1-3H3/t14-,15+,16-,17-,19+,20+,21+/m0/s1
Topological polar surface area: 54.4
XLogP: 2.6
The molecule is a pentamethoxyflavone that is myricetin in which the hydroxy groups at positions 3, 7, 3', 4' and 5' have been replaced by methoxy groups. It has been isolated from Combretum quadrangulare. It has a role as a metabolite, a plant metabolite and an antileishmanial agent. It is a pentamethoxyflavone and a monohydroxyflavone. It derives from a myricetin.
IUPAC name: 5-hydroxy-3,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
SMILES: COc1cc(O)c2c(=O)c(OC)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][O][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C20H20O8/c1-23-11-8-12(21)16-13(9-11)28-18(20(27-5)17(16)22)10-6-14(24-2)19(26-4)15(7-10)25-3/h6-9,21H,1-5H3
Topological polar surface area: 92.7
XLogP: 3.4
The molecule is an organic cation that is the conjugate acid of rhodomycin D, obtained by protonation of the amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rhodomycin D.
IUPAC name: [(2S,3S,4S,6R)-6-[[(1S,3R,4R)-3-ethyl-3,5,10,12-tetrahydroxy-4-methoxycarbonyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]azanium
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O
SELFIES: [C][C][C@@][Branch1][C][O][C][C@H1][Branch2][Ring1][Ring1][O][C@H1][C][C@H1][Branch1][C][NH3+1][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][=Branch2][C][=C][Branch1][C][O][C][=C][Branch2][Ring1][C][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring2][=O]
InChI: InChI=1S/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(31)10(2)39-15)17-18(21(28)27(36)38-3)26(35)19-20(25(17)34)24(33)16-11(23(19)32)6-5-7-13(16)30/h5-7,10,12,14-15,21-22,30-31,34-35,37H,4,8-9,29H2,1-3H3/p+1/t10-,12-,14-,15-,21-,22+,28+/m0/s1
Topological polar surface area: 208.0
XLogP: 2.3
The molecule is a cardenolide glycoside that consists of strophanthidin having a beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl moiety attached at position 3. It is a 14beta-hydroxy steroid, a 19-oxo steroid, a 5beta-hydroxy steroid, a cardenolide glycoside, a steroid saponin and a steroid aldehyde. It derives from a strophanthidin.
IUPAC name: (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
SMILES: C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@H1][O][C@@H1][Branch2][Branch1][=Branch1][O][C@H1][C][C][C@][Branch1][Ring1][C][=O][C@H1][C][C][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C@][Ring1][N][Branch1][C][O][C@@H1][Ring1][P][C][C][C@][Ring2][Ring1][#Branch1][Branch1][C][O][C][Ring2][Ring1][N][C][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Ring2][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]
InChI: InChI=1S/C35H52O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,36,38,40-44H,3-10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23+,24-,26+,27-,28+,29-,30-,31+,32-,33+,34+,35+/m1/s1
Topological polar surface area: 222.0
XLogP: -1.3
The molecule is a tetrahydroxyflavan that is (2S)-flavan substituted by hydroxy groups at positions 3, 5, 7 and 4' respectively. It has a role as a plant metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a tetrahydroxyflavan and a catechin. It derives from a hydride of a (2S)-flavan.
IUPAC name: (2R,3S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
SMILES: Oc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1
SELFIES: [O][C][=C][C][=C][Branch2][Ring1][=Branch1][C@H1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][C@@H1][Ring1][N][O][C][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15+/m0/s1
Topological polar surface area: 90.2
XLogP: 0.7
The molecule is a diphenylethane that is 1,2-dihydrostilbene substituted by hydroxy groups at positions 3, 3' and 5. It has a role as a plant metabolite. It is a member of resorcinols, a polyphenol and a diphenylethane. It derives from a hydride of a 1,2-dihydrostilbene.
IUPAC name: 5-[2-(3-hydroxyphenyl)ethyl]benzene-1,3-diol
SMILES: Oc1cccc(CCc2cc(O)cc(O)c2)c1
SELFIES: [O][C][=C][C][=C][C][Branch1][P][C][C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][=C][Ring1][S]
InChI: InChI=1S/C14H14O3/c15-12-3-1-2-10(6-12)4-5-11-7-13(16)9-14(17)8-11/h1-3,6-9,15-17H,4-5H2
Topological polar surface area: 60.7
XLogP: 3.1
The molecule is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z)-hexadeca-9,12,15-trienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (9Z,12Z)-hexadeca-9,12,15-trienoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(9Z,12Z)-hexadeca-9,12,15-trienoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: C=CC/C=C\C/C=C\CCCCCCCC(=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][=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/C37H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h4,6-7,9-10,24-26,30-32,36,47-48H,1,5,8,11-23H2,2-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b7-6-,10-9-/t26-,30-,31-,32+,36-/m1/s1
Topological polar surface area: 400.0
XLogP: -0.5
The molecule is an imidazolidine-2,4-dione substituted by a guanidino group at position 5. It is a member of guanidines and an imidazolidine-2,4-dione. It derives from a hydantoin.
IUPAC name: 2-(2,5-dioxoimidazolidin-4-yl)guanidine
SMILES: N=C(N)NC1N=C(O)N=C1O
SELFIES: [N][=C][Branch1][C][N][N][C][N][=C][Branch1][C][O][N][=C][Ring1][=Branch1][O]
InChI: InChI=1S/C4H7N5O2/c5-3(6)7-1-2(10)9-4(11)8-1/h1H,(H4,5,6,7)(H2,8,9,10,11)
Topological polar surface area: 123.0
XLogP: -2.3
The molecule is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and 2-oxohenicosyl groups respectively. It is a member of 2-pyranones, a ketone and a heteroaryl hydroxy compound.
IUPAC name: 4-hydroxy-6-(2-oxohenicosyl)pyran-2-one
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][O][Ring1][Branch2]
InChI: InChI=1S/C26H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)20-25-21-24(28)22-26(29)30-25/h21-22,28H,2-20H2,1H3
Topological polar surface area: 63.6
XLogP: 9.3
The molecule is a diterpene alkaloid with formula C25H41NO6 that is isolated from several Aconitum species. It has a role as an antifeedant and a plant metabolite. It is a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a tertiary amino compound and a diol. It derives from a hydride of an aconitane.
IUPAC name: (1S,2R,3R,4S,5S,6S,8R,9R,13S,16S,17R,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol
SMILES: CCN1C[C@]2(COC)CC[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O
SELFIES: [C][C][N][C][C@][Branch1][Ring2][C][O][C][C][C][C@H1][Branch1][Ring1][O][C][C@][C][Ring1][=N][C@H1][Branch1][O][C@H1][Branch1][Ring1][O][C][C@H1][Ring1][S][Ring1][#Branch1][C@@][Branch1][C][O][C][C@H1][Branch1][Ring1][O][C][C@H1][C][C@@H1][Ring1][S][C@@H1][Ring1][#Branch2][C@H1][Ring1][Branch1][O]
InChI: InChI=1S/C25H41NO6/c1-6-26-11-23(12-29-2)8-7-16(31-4)25-14-9-13-15(30-3)10-24(28,17(14)19(13)27)18(22(25)26)20(32-5)21(23)25/h13-22,27-28H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19+,20+,21-,22?,23+,24-,25+/m1/s1
Topological polar surface area: 80.6
XLogP: 0.5