introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an organoiodine compound, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a doxorubicin. It is a conjugate acid of a 4'-deoxy-4'-iododoxorubicinium.
IUPAC name: (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-iodo-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](I)[C@H](C)O1
SELFIES: [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][N][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][=N][=O][C][C@@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C@@H1][Ring1][S][O][C@H1][C][C@H1][Branch1][C][N][C@H1][Branch1][C][I][C@H1][Branch1][C][C][O][Ring1][=Branch2]
InChI: InChI=1S/C27H28INO10/c1-10-22(28)13(29)6-17(38-10)39-15-8-27(36,16(31)9-30)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,30,33,35-36H,6-9,29H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1
Topological polar surface area: 186.0
XLogP: 2.9
The molecule is a branched nonasaccharide consisting of a chain of five D-arabinofuranose and three D-mannopyranose residues linked sequentially alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->2), alpha(1->6) and alpha(1->6), with a further D-mannopyranose residue linked alpha(1->2) to the mannose residue proximal to the reducing-end mannose.
IUPAC name: (3S,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-3-[(2R,3S,4S,5R)-5-[[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@@H](OC[C@H]3OC(O)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO[C@H]6O[C@H](CO[C@H]7O[C@H](CO)[C@@H](O)[C@@H]7O)[C@@H](O)[C@@H]6O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][#Branch2][S][O][C@@H1][C@@H1][Branch2][Ring1][Branch1][O][C][C@H1][O][C][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][O][C@H1][Branch2][Branch2][Branch2][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][O][C@H1][Branch2][=Branch1][Ring2][C][O][C@H1][O][C@H1][Branch2][Branch1][Ring1][C][O][C@H1][O][C@H1][Branch2][Ring2][C][C][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][Ring2][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Ring1][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][N][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][#Branch1][O]
InChI: InChI=1S/C49H82O41/c50-1-10-19(53)29(63)38(72)47(82-10)90-40-31(65)23(57)14(88-49(40)78-4-13-22(56)28(62)32(66)41(73)80-13)9-79-48-39(30(64)20(54)11(2-51)83-48)89-46-37(71)27(61)18(87-46)8-77-45-36(70)26(60)17(86-45)7-76-44-35(69)25(59)16(85-44)6-75-43-34(68)24(58)15(84-43)5-74-42-33(67)21(55)12(3-52)81-42/h10-73H,1-9H2/t10-,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+,43+,44+,45+,46-,47-,48+,49+/m1/s1
Topological polar surface area: 642.0
XLogP: -15.6
The molecule is a member of the class of fluorobenzenes that is benzene in which all six hydrogen atom have been replaced by fluorine. It is a member of fluorobenzenes and a fluorocarbon.
IUPAC name: 1,2,3,4,5,6-hexafluorobenzene
SMILES: Fc1c(F)c(F)c(F)c(F)c1F
SELFIES: [F][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F]
InChI: InChI=1S/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9
Topological polar surface area: 0.0
XLogP: 2.5
The molecule is an amino acid zwitterion obtained by transfer of a proton from the amino to the carboxy group of L-3-oxoalanine; major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a L-3-oxoalanine.
IUPAC name: (2S)-2-azaniumyl-3-oxopropanoate
SMILES: N[C@@H](C=O)C(=O)O
SELFIES: [N][C@@H1][Branch1][Ring1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)/t2-/m0/s1
Topological polar surface area: 84.8
XLogP: -3.0
The molecule is a homoisoflavonoid that is 2,3-dihydro-4H-1-benzopyran-4-one substituted by hydroxy groups at positions 3 and 7 and a (4-hydroxyphenyl)methyl group at position 3 respectively (the 3R-stereoisomer). It has been isolated from Caesalpinia sappan. It has a role as a plant metabolite. It is a homoisoflavonoid, a polyphenol and a tertiary alpha-hydroxy ketone.
IUPAC name: (3R)-3,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-2H-chromen-4-one
SMILES: O=C1c2ccc(O)cc2OC[C@]1(O)Cc1ccc(O)cc1
SELFIES: [O][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][C@][Ring1][O][Branch1][C][O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C16H14O5/c17-11-3-1-10(2-4-11)8-16(20)9-21-14-7-12(18)5-6-13(14)15(16)19/h1-7,17-18,20H,8-9H2/t16-/m1/s1
Topological polar surface area: 87.0
XLogP: 1.9
The molecule is a double-stranded DNA polynucleotide consisting of two complementary strands consisting of repeating units of brominated guanosine and deoxycytidine residues, all residues in each strand being connected by 3'->5' phosphodiester linkages. The sites of bromination are at C-8 of guanine and C-5 of cytosine, although not all these sites are brominated, with bromination at the guanine C-8 predominating. It contains a brominated poly[d(GC)].
IUPAC name: [(2R,3S,5R)-5-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILES: N=c1nc(O)c2nc(Br)n([C@H]3C[C@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cc(Br)c(=N)nc5O)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2[nH]1.N=c1nc(O)c2nc(Br)n([C@H]3C[C@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cc(Br)c(=N)nc5O)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][Br][N][Branch2][Branch1][O][C@H1][C][C@H1][Branch2][Ring2][Ring2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][S][N][C][=C][Branch1][C][Br][C][=Branch1][C][=N][N][=C][Ring1][Branch2][O][C][C@@H1][Ring1][=C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring2][Ring1][S][C][=Ring2][Ring2][=Branch1][NH1][Ring2][Ring2][O].[N][=C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][Br][N][Branch2][Branch1][O][C@H1][C][C@H1][Branch2][Ring2][Ring2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][S][N][C][=C][Branch1][C][Br][C][=Branch1][C][=N][N][=C][Ring1][Branch2][O][C][C@@H1][Ring1][=C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring2][Ring1][S][C][=Ring2][Ring2][=Branch1][NH1][Ring2][Ring2][O]
InChI: InChI=1S/2C19H24Br2N8O13P2/c2*20-6-3-28(19(32)25-14(6)22)11-1-7(30)9(40-11)4-39-44(36,37)42-8-2-12(41-10(8)5-38-43(33,34)35)29-15-13(24-17(29)21)16(31)27-18(23)26-15/h2*3,7-12,30H,1-2,4-5H2,(H,36,37)(H2,22,25,32)(H2,33,34,35)(H3,23,26,27,31)/t2*7-,8-,9+,10+,11+,12+/m00/s1
Topological polar surface area: 610.0
The molecule is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#38 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#38 and a (3R,20R)-3,20-dihydroxyhenicosanoic acid. It is a conjugate acid of a bhas#38(1-).
IUPAC name: (3R,20R)-20-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyhenicosanoic acid
SMILES: C[C@H](CCCCCCCCCCCCCCCC[C@@H](O)CC(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
SELFIES: [C][C@H1][Branch2][Ring1][O][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][O][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C27H52O7/c1-21(33-27-25(30)20-24(29)22(2)34-27)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-23(28)19-26(31)32/h21-25,27-30H,3-20H2,1-2H3,(H,31,32)/t21-,22+,23-,24-,25-,27-/m1/s1
Topological polar surface area: 116.0
XLogP: 6.7
The molecule is the O-diphospho derivative of lavandulol. It derives from a lavandulol. It is a conjugate acid of a lavandulyl diphosphate(3-).
IUPAC name: (5-methyl-2-prop-1-en-2-ylhex-4-enyl) phosphono hydrogen phosphate
SMILES: C=C(C)C(CC=C(C)C)COP(=O)(O)OP(=O)(O)O
SELFIES: [C][=C][Branch1][C][C][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C10H20O7P2/c1-8(2)5-6-10(9(3)4)7-16-19(14,15)17-18(11,12)13/h5,10H,3,6-7H2,1-2,4H3,(H,14,15)(H2,11,12,13)
Topological polar surface area: 113.0
XLogP: 0.8
The molecule is a pantothenate that is the conjugate base of (R)-pantothenic acid, obtained by deprotonation of the carboxy group. It has a role as a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (R)-pantothenic acid.
IUPAC name: 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
SMILES: CC(C)(CO)[C@@H](O)C(O)=NCCC(=O)[O-]
SELFIES: [C][C][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/p-1/t7-/m0/s1
Topological polar surface area: 110.0
XLogP: -0.4
The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of 19-hydroxyprostaglandin H2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a prostaglandin carboxylic acid anion and an oxylipin anion. It is a conjugate base of a 19-hydroxyprostaglandin H2.
IUPAC name: (Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3,7-dihydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
SMILES: CC(O)CCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)[O-])[C@@H]2C[C@H]1OO2
SELFIES: [C][C][Branch1][C][O][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-1][C@@H1][C][C@H1][Ring1][=C][O][O][Ring1][Branch1]
InChI: InChI=1S/C20H32O6/c1-14(21)7-6-8-15(22)11-12-17-16(18-13-19(17)26-25-18)9-4-2-3-5-10-20(23)24/h2,4,11-12,14-19,21-22H,3,5-10,13H2,1H3,(H,23,24)/p-1/b4-2-,12-11+/t14?,15-,16+,17+,18-,19+/m0/s1
Topological polar surface area: 99.0
XLogP: 2.9
The molecule is a member of indoles, a carbamate ester and a N-sulfonylcarboxamide. It has a role as an anti-asthmatic agent and a leukotriene antagonist.
IUPAC name: cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
SMILES: COc1cc(C(O)=NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(N=C(O)OC3CCCC3)cc12
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=Branch1][C][Branch1][C][O][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][C][C][=C][N][Branch1][C][C][C][=C][C][=C][Branch1][=C][N][=C][Branch1][C][O][O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][Ring1][#C]
InChI: InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)
Topological polar surface area: 124.0
XLogP: 5.5
The molecule is a primary aliphatic amine that is pentan-3-amine substituted by methyl groups at positions 2 and 4. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
IUPAC name: 2,4-dimethylpentan-3-amine
SMILES: CC(C)C(N)C(C)C
SELFIES: [C][C][Branch1][C][C][C][Branch1][C][N][C][Branch1][C][C][C]
InChI: InChI=1S/C7H17N/c1-5(2)7(8)6(3)4/h5-7H,8H2,1-4H3
Topological polar surface area: 26.0
XLogP: 2.0
The molecule is a trisaccharide consisting of two beta-D-galactopyranose residues and a D-glucopyranose residue joined in sequence by (1->4) and (1->3) glycosidic bonds. It derives from a beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose and a D-glucopyranose.
IUPAC name: (3R,4S,5R,6R)-4-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](CO)OC(O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][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][O][C@@H1][Ring2][Ring1][Ring2][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-7(22)9(24)11(26)17(31-4)33-14-6(3-21)32-18(12(27)10(14)25)34-15-8(23)5(2-20)30-16(29)13(15)28/h4-29H,1-3H2/t4-,5-,6-,7+,8-,9+,10-,11-,12-,13-,14+,15+,16?,17+,18+/m1/s1
Topological polar surface area: 269.0
XLogP: -6.3
The molecule is a triply-charged organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of all-trans-nonaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an all-trans-nonaprenyl diphosphate.
IUPAC name: [[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenoxy]-oxidophosphoryl] phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-]
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/p-3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+
Topological polar surface area: 122.0
XLogP: 13.5
The molecule is an organic heterotetracyclic compound whose skeleton is composed of 3,5-diformyl-isopentyl substituted phloroglucinol fused with a cadinane ring system. Isolated from Eucalyptus globulus, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of benzaldehydes, a cyclic ether, an organic heterotetracyclic compound, a member of resorcinols and a tertiary alcohol.
IUPAC name: (4aS,6aR,7S,12aS,12bS)-4a,8,10-trihydroxy-6a-methyl-4-methylidene-7-(2-methylpropyl)-1-propan-2-ylidene-3,5,6,7,12a,12b-hexahydro-2H-naphtho[1,2-b]chromene-9,11-dicarbaldehyde
SMILES: C=C1CCC(=C(C)C)[C@H]2[C@@H]3Oc4c(C=O)c(O)c(C=O)c(O)c4[C@@H](CC(C)C)[C@@]3(C)CC[C@@]12O
SELFIES: [C][=C][C][C][C][=Branch1][=Branch1][=C][Branch1][C][C][C][C@H1][C@@H1][O][C][=C][Branch1][Ring1][C][=O][C][Branch1][C][O][=C][Branch1][Ring1][C][=O][C][Branch1][C][O][=C][Ring1][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C@@][Ring2][Ring1][Ring2][Branch1][C][C][C][C][C@@][Ring2][Ring1][S][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C28H36O6/c1-14(2)11-20-21-24(32)18(12-29)23(31)19(13-30)25(21)34-26-22-17(15(3)4)8-7-16(5)28(22,33)10-9-27(20,26)6/h12-14,20,22,26,31-33H,5,7-11H2,1-4,6H3/t20-,22+,26+,27-,28-/m1/s1
Topological polar surface area: 104.0
XLogP: 5.2
The molecule is a spirostanyl glycoside that is agigenin attached to a pentasaccharide unit via a glycosidic linkage. Isolated from the flowers of Allium leucanthum, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a pentasaccharide derivative, a spirostanyl glycoside and a 2alpha-hydroxy steroid. It derives from an agigenin.
IUPAC name: (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-15,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@@H](O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[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@@H1][Branch1][C][O][C@H1][C][C@@H1][Branch2][Branch2][#Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][#Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][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][Ring2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][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][Ring2][Ring1][Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][=Branch1][O][C@H1][Branch1][C][O][C][C@][Ring2][Branch1][#C][Branch1][C][C][C@H1][Ring2][=Branch1][Branch1][C][C][C@][Ring2][=Branch1][=Branch2][Branch1][C][C][C@H1][Ring2][=Branch1][=N][C@@H1][Ring2][#Branch1][C][C]
InChI: InChI=1S/C57H94O30/c1-19-5-8-57(76-18-19)20(2)34-28(87-57)10-23-21-9-25(63)24-11-27(26(64)12-56(24,4)22(21)6-7-55(23,34)3)77-50-44(74)41(71)46(33(17-62)82-50)83-54-49(48(38(68)32(16-61)81-54)85-52-43(73)40(70)36(66)30(14-59)79-52)86-53-45(75)47(37(67)31(15-60)80-53)84-51-42(72)39(69)35(65)29(13-58)78-51/h19-54,58-75H,5-18H2,1-4H3/t19-,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+,52+,53+,54+,55+,56-,57-/m1/s1
Topological polar surface area: 475.0
XLogP: -4.3
The molecule is a tetrahydroxyflavanone carrying the hydroxy groups at positions 2, 4', 5 and 7. It has a role as a plant metabolite. It is a tetrahydroxyflavanone and a member of 2-hydroxyflavanones.
IUPAC name: 2,5,7-trihydroxy-2-(4-hydroxyphenyl)-3H-chromen-4-one
SMILES: O=C1CC(O)(c2ccc(O)cc2)Oc2cc(O)cc(O)c21
SELFIES: [O][=C][C][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][Ring2][Ring1][Ring2]
InChI: InChI=1S/C15H12O6/c16-9-3-1-8(2-4-9)15(20)7-12(19)14-11(18)5-10(17)6-13(14)21-15/h1-6,16-18,20H,7H2
Topological polar surface area: 107.0
XLogP: 1.6
The molecule is a member of the class of furans that is 2-furylmethylamine substituted at position 4 by a phosphooxymethyl group. It has a role as a bacterial metabolite. It is an organic phosphate, a member of furans and a primary amino compound. It is a conjugate acid of a [5-(ammoniomethyl)-3-furyl]methyl phosphate(1-).
IUPAC name: [5-(aminomethyl)furan-3-yl]methyl dihydrogen phosphate
SMILES: NCc1cc(COP(=O)(O)O)co1
SELFIES: [N][C][C][=C][C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][=C][O][Ring1][O]
InChI: InChI=1S/C6H10NO5P/c7-2-6-1-5(3-11-6)4-12-13(8,9)10/h1,3H,2,4,7H2,(H2,8,9,10)
Topological polar surface area: 106.0
XLogP: -4.4
The molecule is a 2-hydroxyglutarate(2-) that has (2S)-configuration. It is a conjugate base of a (S)-2-hydroxyglutaric acid. It is an enantiomer of a (R)-2-hydroxyglutarate(2-).
IUPAC name: (2S)-2-hydroxypentanedioate
SMILES: O=C([O-])CC[C@H](O)C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2/t3-/m0/s1
Topological polar surface area: 101.0
XLogP: 0.3
The molecule is a beta-diketone that is acetylacetone in which a 4-hydroxyphenyl group and a 2,4-dihydroxyphenyl group replace the two methyl groups. It is a beta-diketone, a member of resorcinols, a member of dihydrochalcones and an aromatic ketone. It is a conjugate acid of a licodione(1-).
IUPAC name: 1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione
SMILES: O=C(CC(=O)c1ccc(O)cc1O)c1ccc(O)cc1
SELFIES: [O][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C15H12O5/c16-10-3-1-9(2-4-10)13(18)8-15(20)12-6-5-11(17)7-14(12)19/h1-7,16-17,19H,8H2
Topological polar surface area: 94.8
XLogP: 2.5
The molecule is a butirosin that consists of neamine in which is substituted at position 2 by a beta-D-ribofuranosyl and at position 4 by an (S)-2-hydroxy-4-aminobutyryl group. It has a role as an antimicrobial agent. It derives from a neamine. It is a conjugate base of a butirosin B(4+).
IUPAC name: (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
SMILES: NCC[C@H](O)C(O)=N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]1O
SELFIES: [N][C][C][C@H1][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][C][C@H1][Branch1][C][N][C@@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][N][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][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][Ring1][=N][O]
InChI: InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/t6-,7+,8-,9+,10+,11+,12-,13+,14+,15+,16+,17+,18+,20+,21-/m0/s1
Topological polar surface area: 312.0
XLogP: -7.3
The molecule is an alkylamine that is pent-3-en-1-amine substituted by a methyl group ay position 4. It has a role as a metabolite. It is an alkylamine and an olefinic compound.
IUPAC name: 4-methylpent-3-en-1-amine
SMILES: CC(C)=CCCN
SELFIES: [C][C][Branch1][C][C][=C][C][C][N]
InChI: InChI=1S/C6H13N/c1-6(2)4-3-5-7/h4H,3,5,7H2,1-2H3
Topological polar surface area: 26.0
XLogP: 1.2