introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a polyene antibiotic isolated from Streptomyces mediocidicus ATCC23936 and has been shown to exhibit a broad spectrum of antifungal activity. It has a role as a metabolite and an antifungal agent. It is a polyene antibiotic, a primary amino compound, an amino acid and an organic sulfate.
IUPAC name: (2E,4E,6E,10E,13S,14S,15R,16E,18E,20E,22E,24E,26E,33R,35S,36E,39S,41R,43S,44E,47R,49S,50E,53R,55S)-58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid
SMILES: C/C(=C\C=C\C=C\CC/C=C/C(C)[C@H](O)[C@@H](C)[C@H](O)/C=C/C=C/C=C/C=C/C=C/C=C/CC(OS(=O)(=O)O)C(C)C(=O)C[C@H](O)C[C@H](O)/C=C/C[C@H](O)C[C@@H](O)C[C@H](O)/C=C/C[C@@H](O)C[C@H](O)/C=C/C[C@@H](O)C[C@@H](O)CCCN)C(=O)O
SELFIES: [C][/C][=Branch2][=Branch2][C][=C][\C][=C][\C][=C][\C][C][/C][=C][/C][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][/C][=C][/C][=C][/C][=C][/C][=C][/C][=C][/C][=C][/C][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][/C][=C][/C][C@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C@H1][Branch1][C][O][/C][=C][/C][C@@H1][Branch1][C][O][C][C@H1][Branch1][C][O][/C][=C][/C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C62H97NO18S/c1-45(27-19-15-11-10-12-16-20-28-46(2)62(76)77)61(75)48(4)58(73)36-21-17-13-8-6-5-7-9-14-18-22-37-60(81-82(78,79)80)47(3)59(74)44-57(72)43-54(69)34-25-33-53(68)42-56(71)41-52(67)32-24-31-50(65)39-49(64)29-23-30-51(66)40-55(70)35-26-38-63/h5-10,12-14,16-25,27-29,32,34,36,45,47-58,60-61,64-73,75H,11,15,26,30-31,33,35,37-44,63H2,1-4H3,(H,76,77)(H,78,79,80)/b7-5+,8-6+,12-10+,14-9+,17-13+,20-16+,22-18+,27-19+,29-23+,32-24+,34-25+,36-21+,46-28+/t45?,47?,48-,49+,50+,51+,52+,53-,54+,55-,56-,57+,58+,60?,61-/m0/s1
Topological polar surface area: 375.0
XLogP: 2.3
The molecule is a branched oligosaccharide consisting of six D-galactose residues linked alpha(1->6), with the second and fifth residues being branched at O-2 to alpha-L-Araf-(1->5)-alpha-L-Araf and alpha-L-Araf residues respectively.
IUPAC name: (2R,3S,4S,5R)-6-[(2R,3R,4S,5R,6R)-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5S)-5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2,3,4,5-tetrahydroxyhexanal
SMILES: O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](CO[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O
SELFIES: [O][=C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C@@H1][O][C@H1][Branch2][=Branch2][Ring2][C][O][C@@H1][O][C@H1][Branch2][#Branch1][#C][C][O][C@@H1][O][C@H1][Branch2][=Branch1][#Branch2][C][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][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@@H1][O][C@@H1][Branch2][Ring1][C][C][O][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@H1][Branch1][C][O][C@H1][Ring1][P][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][=N][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][Branch2][O][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C51H86O43/c52-1-11(56)21(58)22(59)12(57)5-79-50-42(93-48-37(74)25(62)15(4-55)87-48)34(71)28(65)18(91-50)8-83-47-40(77)32(69)26(63)16(88-47)6-82-46-41(78)33(70)27(64)17(89-46)10-84-51-43(35(72)29(66)19(92-51)7-81-45-39(76)31(68)23(60)13(2-53)85-45)94-49-38(75)30(67)20(90-49)9-80-44-36(73)24(61)14(3-54)86-44/h1,11-51,53-78H,2-10H2/t11-,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+,43+,44+,45+,46+,47+,48-,49-,50+,51+/m0/s1
Topological polar surface area: 691.0
XLogP: -17.1
The molecule is a quercetin O-glucoside that is quercetin with two beta-D-glucosyl residues attached at positions 3 and 4'. It has a role as a plant metabolite, a radical scavenger and a cardioprotective agent. It is a beta-D-glucoside, a monosaccharide derivative, a polyphenol, a quercetin O-glucoside and a trihydroxyflavone.
IUPAC name: 5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES: O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12
SELFIES: [O][=C][C][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][Branch2][Ring2][Ring2][C][=C][C][=C][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][Branch1][C][O][=C][Ring2][Ring1][Ring1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring2][O][Ring1][Branch2]
InChI: InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1
Topological polar surface area: 286.0
XLogP: -1.4
The molecule is a sesquiterpenoid that is isopropanol which is substituted at position 2 by a (3S,4S)-3-isopropenyl-4-methyl-4-vinylcyclohexyl group. It has a role as a fragrance and a plant metabolite. It is a sesquiterpenoid, a tertiary alcohol and an olefinic compound.
IUPAC name: 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-ol
SMILES: C=C[C@]1(C)CC[C@@H](C(C)(C)O)C[C@H]1C(=C)C
SELFIES: [C][=C][C@][Branch1][C][C][C][C][C@@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][C@H1][Ring1][O][C][=Branch1][C][=C][C]
InChI: InChI=1S/C15H26O/c1-7-15(6)9-8-12(14(4,5)16)10-13(15)11(2)3/h7,12-13,16H,1-2,8-10H2,3-6H3/t12-,13+,15-/m1/s1
Topological polar surface area: 20.2
XLogP: 4.4
The molecule is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 26 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
IUPAC name: [(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxy-15-methylhexadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
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][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C48H99N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31-34-37-40-47(52)49-45(43-57-58(54,55)56-42-41-50(4,5)6)48(53)46(51)39-36-33-30-28-27-29-32-35-38-44(2)3/h44-46,48,51,53H,7-43H2,1-6H3,(H-,49,52,54,55)/t45-,46+,48-/m0/s1
Topological polar surface area: 128.0
XLogP: 16.2
The molecule is an N-(2-naphthyl)carboxamide obtained by formal condensation of the C-terminal carboxy group of L-glutamylglycine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.
IUPAC name: (4S)-4-amino-5-[[2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-5-oxopentanoic acid
SMILES: N[C@@H](CCC(=O)O)C(O)=NCC(O)=Nc1ccc2ccccc2c1
SELFIES: [N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
InChI: InChI=1S/C17H19N3O4/c18-14(7-8-16(22)23)17(24)19-10-15(21)20-13-6-5-11-3-1-2-4-12(11)9-13/h1-6,9,14H,7-8,10,18H2,(H,19,24)(H,20,21)(H,22,23)/t14-/m0/s1
Topological polar surface area: 122.0
XLogP: -1.6
The molecule is the 3alpha-stereoisomer of 3-hydroxy-5beta-pregnan-20-one. It has a role as an intravenous anaesthetic, a sedative and a human metabolite. It is a 3-hydroxy-5beta-pregnan-20-one and a 3alpha-hydroxy steroid.
IUPAC name: 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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][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/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16+,17-,18+,19+,20+,21-/m1/s1
Topological polar surface area: 37.3
XLogP: 4.9
The molecule is a member of the class of beta-amino acids that is the N(6)-acetyl derivative of 3,6-diaminohexanoic acid. It is a beta-amino acid and a member of acetamides. It derives from a hexanoic acid. It is a conjugate acid of a 6-acetamido-3-aminohexanoate. It is a tautomer of a 6-acetamido-3-aminohexanoic acid zwitterion.
IUPAC name: 6-acetamido-3-aminohexanoic acid
SMILES: CC(O)=NCCCC(N)CC(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C][C][C][C][Branch1][C][N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H16N2O3/c1-6(11)10-4-2-3-7(9)5-8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)
Topological polar surface area: 92.4
XLogP: -3.4
The molecule is a diterpenoid isolated from Sesquicillium candelabrum and has been shown to act as a blocker of the voltage-gated potassium channel Kv1.3. It has a role as a metabolite and a potassium channel blocker. It is a cyclic ether, a diterpenoid, an organic heterotricyclic compound, a tertiary alcohol, a secondary alcohol, a member of 4-pyranones and a ketene acetal.
IUPAC name: 3-[[(2S,3R,4aR,6aR,7R,10aR,10bS)-2-hydroxy-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-8-methylidene-1,2,3,4a,5,6,7,9,10,10a-decahydrobenzo[f]chromen-7-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one
SMILES: C=C1CC[C@@H]2[C@](C)(CC[C@H]3O[C@@H](C(C)(C)O)[C@@H](O)C[C@@]23C)[C@@H]1Cc1c(OC)oc(C)c(C)c1=O
SELFIES: [C][=C][C][C][C@@H1][C@][Branch1][C][C][Branch2][Ring1][O][C][C][C@H1][O][C@@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C@@H1][Branch1][C][O][C][C@@][Ring1][S][Ring1][O][C][C@@H1][Ring2][Ring1][Branch1][C][C][=C][Branch1][Ring1][O][C][O][C][Branch1][C][C][=C][Branch1][C][C][C][Ring1][#Branch2][=O]
InChI: InChI=1S/C28H42O6/c1-15-9-10-21-27(6,19(15)13-18-23(30)16(2)17(3)33-25(18)32-8)12-11-22-28(21,7)14-20(29)24(34-22)26(4,5)31/h19-22,24,29,31H,1,9-14H2,2-8H3/t19-,20+,21-,22-,24-,27-,28+/m1/s1
Topological polar surface area: 85.2
XLogP: 4.5
The molecule is a limonoid that is the benzoate ester of nimbocinol. It has been isolated from Azadirachta indica. It has a role as a plant metabolite. It is a cyclic terpene ketone, a member of furans, a limonoid, a tetracyclic triterpenoid and a benzoate ester. It derives from a nimbocinol.
IUPAC name: [(5R,7R,8R,9R,10R,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] benzoate
SMILES: CC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)C(=CC(=O)[C@H]4c4ccoc4)[C@]3(C)[C@H](OC(=O)c3ccccc3)C[C@@H]12
SELFIES: [C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C@][Branch1][C][C][C@H1][C][C][C@][Branch1][C][C][C][=Branch1][S][=C][C][=Branch1][C][=O][C@H1][Ring1][#Branch1][C][C][=C][O][C][=Ring1][Branch1][C@][Ring1][S][Branch1][C][C][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring2][Ring2][Branch1][Ring2][Ring1][#C]
InChI: InChI=1S/C33H36O5/c1-30(2)24-18-27(38-29(36)20-9-7-6-8-10-20)33(5)23(31(24,3)15-12-26(30)35)11-14-32(4)25(33)17-22(34)28(32)21-13-16-37-19-21/h6-10,12-13,15-17,19,23-24,27-28H,11,14,18H2,1-5H3/t23-,24+,27-,28-,31-,32-,33-/m1/s1
Topological polar surface area: 73.6
XLogP: 6.5
The molecule is a trihydroxyflavanone that consists of (2S)-2,3-dihydro-2'H,4H-2,5'-bichromen-4-one skeleton substituted by hydroxy groups at positions 5, 7 and 8', a methyl group at position 2', a prenyl group at position 6 and a 4-methylpent-3-enyl group at position 2'. Isolated from Macaranga tanarius, it exhibits alleopathic effect. It has a role as an allelochemical and a plant metabolite. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones.
IUPAC name: (2S)-5,7-dihydroxy-2-[8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-5-yl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILES: CC(C)=CCCC1(C)C=Cc2c([C@@H]3CC(=O)c4c(cc(O)c(CC=C(C)C)c4O)O3)ccc(O)c2O1
SELFIES: [C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Ring1][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring2][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][N][O][O][Ring2][Ring1][C][C][=C][C][Branch1][C][O][=C][Ring2][Ring1][=Branch2][O][Ring2][Ring1][=C]
InChI: InChI=1S/C30H34O6/c1-17(2)7-6-13-30(5)14-12-20-19(10-11-22(31)29(20)36-30)25-16-24(33)27-26(35-25)15-23(32)21(28(27)34)9-8-18(3)4/h7-8,10-12,14-15,25,31-32,34H,6,9,13,16H2,1-5H3/t25-,30?/m0/s1
Topological polar surface area: 96.2
XLogP: 7.2
The molecule is a nitrobenzoic acid having the nitro group at the 4-position. It derives from a benzoic acid. It is a conjugate acid of a 4-nitrobenzoate.
IUPAC name: 4-nitrobenzoic acid
SMILES: O=C(O)c1ccc([N+](=O)[O-])cc1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)
Topological polar surface area: 83.1
XLogP: 1.9
The molecule is a monounsaturated fatty acid comprising dodecanoic acid having a trans-double bond at the 10-position and a 12-oxo group. It has a role as a plant hormone. It is a medium-chain fatty acid, a straight-chain fatty acid, a monounsaturated fatty acid and an oxo fatty acid. It derives from a trans-10-dodecenoic acid.
IUPAC name: (E)-12-oxododec-10-enoic acid
SMILES: O=C/C=C/CCCCCCCCC(=O)O
SELFIES: [O][=C][/C][=C][/C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h7,9,11H,1-6,8,10H2,(H,14,15)/b9-7+
Topological polar surface area: 54.4
XLogP: 3.0
The molecule is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy groups of hyaluronic acid; major species at pH 7.3. It is a polyanionic polymer and a carbohydrate acid derivative anion. It is a conjugate base of a hyaluronic acid.
IUPAC name: (2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILES: CC([O-])=N[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O-1][=N][C@@H1][C@@H1][Branch2][Ring1][Branch2][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][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C14H23NO12/c1-3(17)15-5-10(6(18)4(2-16)25-13(5)24)26-14-9(21)7(19)8(20)11(27-14)12(22)23/h4-11,13-14,16,18-21,24H,2H2,1H3,(H,15,17)(H,22,23)/p-1/t4-,5-,6-,7+,8+,9-,10-,11+,13-,14-/m1/s1
Topological polar surface area: 218.0
XLogP: -3.3
The molecule is a pentacyclic triterpenoid that is betulinic acid carrying an additional alpha-hydroxy group at position 2. It has been isolated from Breynia fruticosa. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a dihydroxy monocarboxylic acid. It derives from a betulinic acid. It derives from a hydride of a lupane.
IUPAC name: (1R,3aS,5aR,5bR,7aR,9R,10R,11aR,11bR,13aR,13bR)-9,10-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
SELFIES: [C][=C][Branch1][C][C][C@@H1][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Branch1][C][C][C@H1][Branch2][Ring2][Ring2][C][C][C@@H1][C@@][Branch1][C][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][O][C][C][C@][Ring1][#C][Ring2][Ring1][Ring2][C][C@@H1][Ring2][Ring1][#C][Ring2][Ring1][N]
InChI: InChI=1S/C30H48O4/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h18-24,31-32H,1,8-16H2,2-7H3,(H,33,34)/t18-,19+,20+,21-,22+,23+,24-,27-,28+,29+,30-/m0/s1
Topological polar surface area: 77.8
XLogP: 7.2
The molecule is an ultra-long-chain primary fatty alcohol that is triacontane in which one of the terminal methyl hydrogens is replaced by a hydroxy group. It is a fatty alcohol 30:0 and an ultra-long-chain primary fatty alcohol.
IUPAC name: triacontan-1-ol
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C30H62O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h31H,2-30H2,1H3
Topological polar surface area: 20.2
XLogP: 14.9
The molecule is a dicarboxylic acid monoamide obtained by formal condensation of the anilino group of P-(4-aminobenzyl)-N-(4-nitrophenyl)phosphonamidic acid with one of the carboxy groups of glutaric acid. It has a role as a hapten. It is an organic phosphoramidate, a C-nitro compound and a dicarboxylic acid monoamide. It derives from a 4-nitroaniline and a glutaric acid.
IUPAC name: 5-[4-[[hydroxy-(4-nitroanilino)phosphoryl]methyl]anilino]-5-oxopentanoic acid
SMILES: O=C(O)CCCC(=O)Nc1ccc(CP(=O)(O)Nc2ccc([N+](=O)[O-])cc2)cc1
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch2][C][P][=Branch1][C][=O][Branch1][C][O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C18H20N3O7P/c22-17(2-1-3-18(23)24)19-14-6-4-13(5-7-14)12-29(27,28)20-15-8-10-16(11-9-15)21(25)26/h4-11H,1-3,12H2,(H,19,22)(H,23,24)(H2,20,27,28)
Topological polar surface area: 162.0
XLogP: 1.1
The molecule is a heptasaccharide derivative composed of a 5-deoxy-5-(methylsulfanyl)xylofuranose, two mannopyranose and four arabinofuranose residues in an alpha(1->4), alpha(1->2), alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence.
IUPAC name: (2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-5-[[(2S,3S,4R,5R)-3-[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5S,6R)-3-[(2R,3S,4R,5S,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]oxolane-2,3,4-triol
SMILES: CSC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@@H]3[C@@H](OC[C@H]4O[C@@H](O[C@@H]5[C@@H](OC[C@H]6O[C@H](OC[C@H]7O[C@H](O)[C@@H](O)[C@@H]7O)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@H]5O)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H]1O
SELFIES: [C][S][C][C@H1][O][C@H1][Branch2][Branch2][N][O][C@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch2][#Branch1][#Branch1][O][C@@H1][C@@H1][Branch2][=Branch1][C][O][C][C@H1][O][C@@H1][Branch2][Ring2][P][O][C@@H1][C@@H1][Branch2][Ring1][S][O][C][C@H1][O][C@H1][Branch1][P][O][C][C@H1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O][C@@H1][Branch1][C][O][C@@H1][Ring1][S][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][=C][O][O][C@@H1][Ring2][Branch1][Branch2][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][P][O]
InChI: InChI=1S/C38H64O30S/c1-69-8-15-20(46)27(53)35(65-15)66-29-11(4-41)62-36(28(54)23(29)49)68-31-22(48)16(42)9(2-39)60-38(31)58-7-14-19(45)26(52)34(64-14)67-30-21(47)10(3-40)61-37(30)57-6-13-18(44)25(51)33(63-13)56-5-12-17(43)24(50)32(55)59-12/h9-55H,2-8H2,1H3/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+/m1/s1
Topological polar surface area: 489.0
XLogP: -10.5
The molecule is a tricyclic triterpenoid isolated from Poria cocos. It has a role as a fungal metabolite. It is a dicarboxylic acid, a secondary alcohol and a tricyclic triterpenoid.
IUPAC name: (2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid
SMILES: C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@](C)(CCC(=O)O)[C@H](C(=C)C)CC3)C(C)C
SELFIES: [C][=C][Branch2][Branch1][O][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][C@H1][Branch1][C][O][C][C@@][Branch1][C][C][C][=C][Branch1][=Branch2][C][C][C@][Ring1][O][Ring1][#Branch1][C][C@@][Branch1][C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=C][C][C][C][Ring2][Ring1][Ring1][C][Branch1][C][C][C]
InChI: InChI=1S/C31H48O5/c1-18(2)20(5)9-10-21(28(35)36)27-25(32)17-31(8)24-12-11-22(19(3)4)29(6,15-14-26(33)34)23(24)13-16-30(27,31)7/h18,21-22,25,27,32H,3,5,9-17H2,1-2,4,6-8H3,(H,33,34)(H,35,36)/t21-,22+,25-,27+,29+,30-,31+/m1/s1
Topological polar surface area: 94.8
XLogP: 6.7
The molecule is the methyl ester of 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid. It is a methyl ester, an aromatic ether, an organochlorine compound, an organofluorine compound and a member of pyridines. It derives from a 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid.
IUPAC name: methyl 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate
SMILES: COC(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
SELFIES: [C][O][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3
Topological polar surface area: 57.6
XLogP: 4.5
The molecule is a dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine with an isolated double bond between positions 6a and 7 and is substituted by a bromo, a carboxy, a 3E-4,8-dimethylnona-3,7-dien-1-yl and a methyl group at positions 9, 2, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). It is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a member of benzoic acids, an organobromine compound, a cyclic ether, a diterpenoid and a dibenzooxepine.
IUPAC name: (9S,10S,10aR)-9-bromo-10-[(3E)-4,8-dimethylnona-3,7-dienyl]-10-methyl-8,9,10a,11-tetrahydro-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILES: CC(C)=CCC/C(C)=C/CC[C@@]1(C)[C@@H]2Cc3cc(C(=O)O)ccc3OCC2=CC[C@@H]1Br
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][C@@][Branch1][C][C][C@@H1][C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O][C][C][Ring1][=C][=C][C][C@@H1][Ring2][Ring1][Ring1][Br]
InChI: InChI=1S/C27H35BrO3/c1-18(2)7-5-8-19(3)9-6-14-27(4)23-16-22-15-20(26(29)30)10-12-24(22)31-17-21(23)11-13-25(27)28/h7,9-12,15,23,25H,5-6,8,13-14,16-17H2,1-4H3,(H,29,30)/b19-9+/t23-,25+,27+/m1/s1
Topological polar surface area: 46.5
XLogP: 7.4