introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a docosanoid anion that is the conjugate base of resolvin T3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a docosanoid anion. It is a conjugate base of a resolvin T3.
IUPAC name: (9E,11E,14E,16Z,19Z)-7,8,13-trihydroxydocosa-9,11,14,16,19-pentaenoate
SMILES: CC/C=C\C/C=C\C=C\C(O)/C=C/C=C/C(O)C(O)CCCCCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][=C][\C][Branch1][C][O][/C][=C][/C][=C][/C][Branch1][C][O][C][Branch1][C][O][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C22H34O5/c1-2-3-4-5-6-7-9-14-19(23)15-12-13-17-21(25)20(24)16-10-8-11-18-22(26)27/h3-4,6-7,9,12-15,17,19-21,23-25H,2,5,8,10-11,16,18H2,1H3,(H,26,27)/p-1/b4-3-,7-6-,14-9+,15-12+,17-13+
Topological polar surface area: 101.0
XLogP: 4.1
The molecule is a pyranone that is 4H-pyran substituted by an oxo group at position 4. It derives from a hydride of a 4H-pyran.
IUPAC name: pyran-4-one
SMILES: O=c1ccocc1
SELFIES: [O][=C][C][=C][O][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C5H4O2/c6-5-1-3-7-4-2-5/h1-4H
Topological polar surface area: 26.3
XLogP: 0.1
The molecule is the dianion of the fragment of coenzyme F420 remaining after formal hydrolytic removal of all of the glutamate residues. It is a monocarboxylic acid anion, a dialkyl phosphate anion, a ribitol phosphate, a rhamnonate and a member of pyrimidoquinolines. It derives from a 2-phospho-L-lactic acid. It is a conjugate base of a F420-0.
IUPAC name: (2S)-2-[oxido-[(2R,3S,4S)-2,3,4-trihydroxy-5-(2,4,8-trioxo-1H-pyrimido[4,5-b]quinolin-10-yl)pentoxy]phosphoryl]oxypropanoate
SMILES: C[C@H](OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(=O)ccc-2cc2c([O-])nc(O)nc21)C(=O)[O-]
SELFIES: [C][C@H1][Branch2][Branch1][Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][N][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][C][=C][Branch1][C][O-1][N][=C][Branch1][C][O][N][=C][Ring1][Branch2][Ring1][P][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C19H22N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,8,13-15,24-26H,6-7H2,1H3,(H,28,29)(H,31,32)(H2,20,21,27,30)/p-2/t8-,13-,14+,15-/m0/s1
Topological polar surface area: 238.0
XLogP: -3.0
The molecule is azobenzene substituted at one of the 4-positions by an amino group. It has a role as a dye and an allergen. It is a primary arylamine and a member of azobenzenes. It derives from an azobenzene.
IUPAC name: 4-phenyldiazenylaniline
SMILES: Nc1ccc(N=Nc2ccccc2)cc1
SELFIES: [N][C][=C][C][=C][Branch1][O][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C]
InChI: InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2
Topological polar surface area: 50.7
XLogP: 3.4
The molecule is a ureidocarboxylic acid. It has a role as a mouse metabolite. It is a conjugate acid of a 5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate.
IUPAC name: 4-(carbamoylamino)-5-hydroxy-2-oxo-1H-imidazole-5-carboxylic acid
SMILES: N=C(O)N=C1N=C(O)NC1(O)C(=O)O
SELFIES: [N][=C][Branch1][C][O][N][=C][N][=C][Branch1][C][O][N][C][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H6N4O5/c6-3(12)7-1-5(14,2(10)11)9-4(13)8-1/h14H,(H,10,11)(H4,6,7,8,9,12,13)
Topological polar surface area: 154.0
XLogP: -2.2
The molecule is a ciguatoxin comprising a sequence of twelve trans-fused six-, seven-, eight- and nine-membered oxacycles and a spiro-fused tetrahydrofuran substituted by a (1E)-buta-1,3-dien-1-yl side chain. It is isolated from Gambierdiscus toxicus. It has a role as a metabolite.
IUPAC name: (1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(1E)-buta-1,3-dienyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,14,23,29-tetraene-45,2'-oxolane]-19,48,59-triol
SMILES: C=C/C=C/[C@H]1C=CC[C@@H]2O[C@@H]3C[C@@H]4O[C@@H]5C=C[C@@H]6O[C@@H]7C[C@@H](O)[C@]8(C)O[C@@H]9C[C@H](C)C[C@@H]%10O[C@@H]%11[C@@H](C)[C@H](O)[C@@H]%12O[C@]%13(CCCO%13)[C@@H](C)[C@H](C)[C@H]%12O[C@H]%11C[C@H]%10O[C@H]9C[C@H]8O[C@H]7C/C=C\C[C@H]6O[C@H]5C=C[C@H]4O[C@H]3[C@H](O)[C@H]2O1
SELFIES: [C][=C][/C][=C][/C@H1][C][=C][C][C@@H1][O][C@@H1][C][C@@H1][O][C@@H1][C][=C][C@@H1][O][C@@H1][C][C@@H1][Branch1][C][O][C@][Branch1][C][C][O][C@@H1][C][C@H1][Branch1][C][C][C][C@@H1][O][C@@H1][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][O][C@][Branch1][#Branch1][C][C][C][O][Ring1][Branch1][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][C@H1][Ring1][N][O][C@H1][Ring2][Ring1][Ring1][C][C@H1][Ring2][Ring1][#Branch1][O][C@H1][Ring2][Ring1][=C][C][C@H1][Ring2][Ring2][Ring1][O][C@H1][Ring2][Ring2][=Branch2][C][/C][=C][\C][C@H1][Ring2][Ring2][S][O][C@H1][Ring2][Branch1][Branch1][C][=C][C@H1][Ring2][Branch1][#Branch2][O][C@H1][Ring2][Branch1][=C][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][Ring1][O][Ring2][=Branch1][Branch2]
InChI: InChI=1S/C60H84O16/c1-7-8-13-34-14-11-17-41-56(65-34)53(63)57-49(69-41)26-43-40(72-57)21-20-38-39(67-43)19-18-37-35(66-38)15-9-10-16-36-45(68-37)28-50(61)59(6)51(71-36)29-46-47(75-59)25-30(2)24-42-44(70-46)27-48-54(73-42)32(4)52(62)58-55(74-48)31(3)33(5)60(76-58)22-12-23-64-60/h7-11,13-14,18-21,30-58,61-63H,1,12,15-17,22-29H2,2-6H3/b10-9-,13-8+/t30-,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-,58+,59+,60-/m1/s1
Topological polar surface area: 181.0
XLogP: 5.7
The molecule is a zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of 11a-hydroxytetracycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a zwitterion and an an 11a-hydroxytetracyline zwitterion. It is a tautomer of an 11a-hydroxytetracycline.
IUPAC name: (4S,4aS,5aR,6S,11aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-6,10,11a,12a-tetrahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a-tetrahydrotetracen-1-olate
SMILES: CN(C)[C@@H]1C(=O)C(C(=N)O)=C(O)[C@@]2(O)C(=O)[C@@]3(O)C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
SELFIES: [C][N][Branch1][C][C][C@@H1][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=N][O][=C][Branch1][C][O][C@@][Branch1][C][O][C][=Branch1][C][=O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][#C][C][C@@H1][Ring2][Ring1][=C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C22H24N2O9/c1-20(31)8-5-4-6-10(25)12(8)16(27)22(33)11(20)7-9-14(24(2)3)15(26)13(18(23)29)17(28)21(9,32)19(22)30/h4-6,9,11,14,25,28,31-33H,7H2,1-3H3,(H2,23,29)/t9-,11+,14-,20+,21+,22-/m0/s1
Topological polar surface area: 203.0
XLogP: -0.1
The molecule is a bis(azo) compound that consists of a benzene core having two (4-amino-6-chloro-1,3,5-triazin-2-yl)amino groups attached at positions 1 and 4 and which in turn have 5-hydroxy-6-[(2-sulfophenyl)diazenyl]-2,7-disulfonaphthalen-4-yl groups attached to their 4-amino functions. It has a role as a dye. It is a bis(azo) compound, a member of azobenzenes, a chloro-1,3,5-triazine, a diamino-1,3,5-triazine and a naphthalenesulfonic acid.
IUPAC name: 5-[[4-chloro-6-[4-[[4-chloro-6-[[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
SMILES: O=S(=O)(O)c1cc(N=c2nc(Nc3ccc(Nc4nc(Cl)[nH]c(=Nc5cc(S(=O)(=O)O)cc6cc(S(=O)(=O)O)c(N=Nc7ccccc7S(=O)(=O)O)c(O)c56)n4)cc3)nc(Cl)[nH]2)c2c(O)c(N=Nc3ccccc3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][Branch2][Branch2][O][N][=C][N][=C][Branch2][#Branch1][O][N][C][=C][C][=C][Branch2][=Branch1][=C][N][C][N][=C][Branch1][C][Cl][NH1][C][=Branch2][Branch1][=C][=N][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Branch2][Ring1][Ring1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][C][O][=C][Ring2][Ring1][#C][Ring2][Ring1][#Branch1][N][=Ring2][Ring2][#Branch1][C][=C][Ring2][Ring2][=C][N][=C][Branch1][C][Cl][NH1][Ring2][Branch1][=Branch1][=C][C][Branch1][C][O][=C][Branch2][Ring1][Ring1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Ring2][Ring1][#Branch1][=C][Ring2][#Branch1][C]
InChI: InChI=1S/C44H30Cl2N14O20S6/c45-39-51-41(55-43(53-39)49-27-17-23(81(63,64)65)13-19-15-31(85(75,76)77)35(37(61)33(19)27)59-57-25-5-1-3-7-29(25)83(69,70)71)47-21-9-11-22(12-10-21)48-42-52-40(46)54-44(56-42)50-28-18-24(82(66,67)68)14-20-16-32(86(78,79)80)36(38(62)34(20)28)60-58-26-6-2-4-8-30(26)84(72,73)74/h1-18,61-62H,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H2,47,49,51,53,55)(H2,48,50,52,54,56)
Topological polar surface area: 592.0
XLogP: 6.4
The molecule is a mannooligosaccharide derivative that is alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->6)-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-glucopyranose in which the hydroxy group at position 3 of the mannopyranosyl residue attached to the acetamidoglucose moiety has been glycosylated by an alpha-D-mannopyranosyl group. It is an amino pentasaccharide, a member of acetamides and a mannooligosaccharide derivative.
IUPAC name: N-[(2S,3R,4R,5S,6R)-5-[(2S,3S,4S,5R,6R)-6-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](CO)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][#Branch1][Ring1][O][C@@H1][O][C@H1][Branch2][Ring2][O][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][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][Ring2][O][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring2][Branch1][=Branch1][O]
InChI: InChI=1S/C32H55NO26/c1-7(38)33-13-18(43)25(11(5-37)52-28(13)50)57-32-24(49)27(59-31-22(47)20(45)15(40)9(3-35)55-31)17(42)12(56-32)6-51-29-23(48)26(16(41)10(4-36)53-29)58-30-21(46)19(44)14(39)8(2-34)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28+,29+,30-,31-,32+/m1/s1
Topological polar surface area: 436.0
XLogP: -10.1
The molecule is a pyrrolizine alkaloid that is jaconine in which the tertiary amino function has been oxidised to the corresponding N-oxide. It has a role as a Jacobaea metabolite. It is a diol, a macrocyclic lactone, an organic heterotricyclic compound, an organochlorine compound, a pyrrolizine alkaloid and a tertiary amine oxide. It derives from a jaconine.
IUPAC name: (1R,4R,6R,7R,17R)-4-[(1R)-1-chloroethyl]-4,7-dihydroxy-6,7-dimethyl-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
SMILES: C[C@@H]1C[C@](O)([C@@H](C)Cl)C(=O)O[C@@H]2CC[N+]3([O-])CC=C(COC(=O)[C@]1(C)O)[C@H]23
SELFIES: [C][C@@H1][C][C@][Branch1][C][O][Branch1][=Branch1][C@@H1][Branch1][C][C][Cl][C][=Branch1][C][=O][O][C@@H1][C][C][N+1][Branch1][C][O-1][C][C][=C][Branch1][#C][C][O][C][=Branch1][C][=O][C@][Ring2][Ring1][#Branch1][Branch1][C][C][O][C@H1][Ring1][S][Ring1][=N]
InChI: InChI=1S/C18H26ClNO7/c1-10-8-18(24,11(2)19)16(22)27-13-5-7-20(25)6-4-12(14(13)20)9-26-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18+,20?/m1/s1
Topological polar surface area: 111.0
XLogP: 0.0
The molecule is a linear-fused organic heterotetracyclic compound consisting of a [1,3,2]dioxaphosphinane fused to a pyran ring which is in turn fused to a pteridine ring system. Molybdenum cofactor biosynthesis intermediate. Dehydrated derivative known as precursor Z. It has a role as an Escherichia coli metabolite. It is an organic heterotetracyclic compound, an oxacycle, an organonitrogen heterocyclic compound and a ketone hydrate.
IUPAC name: (1R,10R,12S,17R)-5-amino-11,11,14-trihydroxy-14-oxo-13,15,18-trioxa-2,4,6,9-tetraza-14lambda5-phosphatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-dien-7-one
SMILES: N=c1nc(O)c2c([nH]1)N[C@@H]1O[C@@H]3COP(=O)(O)O[C@@H]3C(O)(O)[C@@H]1N2
SELFIES: [N][=C][N][=C][Branch1][C][O][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C@@H1][O][C@@H1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Ring1][Branch2][C][Branch1][C][O][Branch1][C][O][C@@H1][Ring1][=C][N][Ring2][Ring1][Ring1]
InChI: InChI=1S/C10H14N5O8P/c11-9-14-6-3(7(16)15-9)12-4-8(13-6)22-2-1-21-24(19,20)23-5(2)10(4,17)18/h2,4-5,8,12,17-18H,1H2,(H,19,20)(H4,11,13,14,15,16)/t2-,4-,5+,8-/m1/s1
Topological polar surface area: 197.0
XLogP: -4.0
The molecule is a homoflavonoid glycoside that is ophioglonol substituted by a prenyl group at position 5' as well as 2-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl and beta-D-glucopyranosyl residues at positions 7 and 4' respectively via glycosidic linkages. Isolated from the whole plants of Ophioglossum pedunculosum, it exhibits anti-HBV activity. It has a role as an anti-HBV agent and a plant metabolite. It is a homoflavonoid glycoside, a beta-D-glucoside and a hydroxy homoflavonoid. It derives from an ophioglonol.
IUPAC name: 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-(hydroxymethyl)-2-[3-hydroxy-5-(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
SMILES: CC(C)=CCc1cc(-c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2CO)cc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][Branch2][=Branch1][Ring1][C][O][C][=C][C][Branch2][Ring2][Branch2][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][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][=C][C][=Branch1][C][=O][C][=Ring2][Ring2][Ring1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring2][N][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/C39H50O22/c1-13(2)3-4-14-5-15(6-19(45)35(14)60-37-32(53)29(50)26(47)21(10-41)57-37)34-17(9-40)25(46)24-18(44)7-16(8-20(24)56-34)55-39-36(31(52)28(49)23(12-43)59-39)61-38-33(54)30(51)27(48)22(11-42)58-38/h3,5-8,21-23,26-33,36-45,47-54H,4,9-12H2,1-2H3/t21-,22-,23-,26-,27-,28-,29+,30+,31+,32-,33-,36-,37+,38+,39-/m1/s1
Topological polar surface area: 365.0
XLogP: -1.8
The molecule is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which all three phenyl hydrogens have been replaced by methyl groups. It is a dihydroxybenzaldehyde and a polyketide.
IUPAC name: 2,4-dihydroxy-3,5,6-trimethylbenzaldehyde
SMILES: Cc1c(C)c(C=O)c(O)c(C)c1O
SELFIES: [C][C][=C][Branch1][C][C][C][Branch1][Ring1][C][=O][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][O][O]
InChI: InChI=1S/C10H12O3/c1-5-6(2)9(12)7(3)10(13)8(5)4-11/h4,12-13H,1-3H3
Topological polar surface area: 57.5
XLogP: 2.3
The molecule is a purine 2'-deoxyribonucleoside in which a 2-deoxy-beta-D-ribofuranosyl residue is attached at position 9 of 9H-purine via a glycosidic linkage. It is a purine 2'-deoxyribonucleoside and a purines 2'-deoxy-D-ribonucleoside.
IUPAC name: (2R,3S,5R)-2-(hydroxymethyl)-5-purin-9-yloxolan-3-ol
SMILES: OC[C@H]1O[C@@H](n2cnc3cncnc32)C[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch1][=C][N][C][=N][C][=C][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][C][C@@H1][Ring1][=C][O]
InChI: InChI=1S/C10H12N4O3/c15-3-8-7(16)1-9(17-8)14-5-13-6-2-11-4-12-10(6)14/h2,4-5,7-9,15-16H,1,3H2/t7-,8+,9+/m0/s1
Topological polar surface area: 93.3
XLogP: -0.9
The molecule is a dTDP-sugar having 4-dehydro-6-deoxy-alpha-D-glucose as the sugar component. It is an intermediate in dTDP-rhamnose biosynthesis. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-4-dehydro-6-deoxy-alpha-D-glucose(2-).
IUPAC name: [(2R,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](C)C(=O)[C@H](O)[C@H]3O)O2)c(=O)nc1O
SELFIES: [C][C][=C][N][Branch2][Branch1][Ring1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][O][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][N][=C][Ring2][Ring1][P][O]
InChI: InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,12+,13-,15-/m1/s1
Topological polar surface area: 248.0
XLogP: -4.4
The molecule is a member of the class of biguanides that is biguanide in which one of the terminal nitrogen atoms is substituted by a 2-phenylethyl group. It was used as an anti-diabetic drug but was later withdrawn from the market due to potential risk of lactic acidosis. It has a role as an antineoplastic agent. It derives from a biguanide.
IUPAC name: 1-(diaminomethylidene)-2-(2-phenylethyl)guanidine
SMILES: N=C(N)NC(=N)NCCc1ccccc1
SELFIES: [N][=C][Branch1][C][N][N][C][=Branch1][C][=N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C10H15N5/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H6,11,12,13,14,15)
Topological polar surface area: 103.0
XLogP: -0.8
The molecule is a lignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, an aromatic ether, a primary alcohol and a polyphenol.
IUPAC name: (1S,10S,18S)-18-(hydroxymethyl)-3,5,14,16-tetramethoxy-8-oxatetracyclo[8.7.1.02,7.012,17]octadeca-2,4,6,12,14,16-hexaene-4,15-diol
SMILES: COc1cc2c(c(OC)c1O)[C@H]1c3c(cc(OC)c(O)c3OC)OC[C@@H](C2)[C@H]1CO
SELFIES: [C][O][C][=C][C][=C][Branch1][#Branch2][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C@H1][C][=C][Branch1][S][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][=Branch2][O][C][O][C][C@@H1][Branch1][Branch1][C][Ring2][Ring1][#Branch1][C@H1][Ring1][P][C][O]
InChI: InChI=1S/C22H26O8/c1-26-14-6-10-5-11-9-30-13-7-15(27-2)20(25)22(29-4)18(13)17(12(11)8-23)16(10)21(28-3)19(14)24/h6-7,11-12,17,23-25H,5,8-9H2,1-4H3/t11-,12-,17+/m1/s1
Topological polar surface area: 107.0
XLogP: 2.4
The molecule is a para-terphenyl that is 6'-O-desmethylterphenyllin substituted by additional hydroxy groups at positions 3 and 3''. Isolated from Penicillium chermesinum, it exhibits inhibitory activity against alpha-glucosidase. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a Penicillium metabolite. It is a para-terphenyl, a member of benzenediols and a member of guaiacols. It derives from a terphenyllin.
IUPAC name: 2,5-bis(3,4-dihydroxyphenyl)-4-methoxybenzene-1,3-diol
SMILES: COc1c(-c2ccc(O)c(O)c2)cc(O)c(-c2ccc(O)c(O)c2)c1O
SELFIES: [C][O][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Branch1][C][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C19H16O7/c1-26-19-11(9-2-4-12(20)14(22)6-9)8-16(24)17(18(19)25)10-3-5-13(21)15(23)7-10/h2-8,20-25H,1H3
Topological polar surface area: 131.0
XLogP: 3.0
The molecule is a member of the class of quinoline N-oxides that is 3-hydroxy-2-methyl-1-oxo-1lambda(5)-quinolin-4-one carrying an additional (2E,6E)-farnesyl group at position 3. It has a role as a bacterial metabolite. It is a quinolone, a quinoline N-oxide, an olefinic compound, a tertiary alcohol and a tertiary alpha-hydroxy ketone.
IUPAC name: 3-hydroxy-2-methyl-1-oxido-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]quinolin-1-ium-4-one
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1(O)C(=O)c2ccccc2[N+]([O-])=C1C
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][Branch1][C][O-1][=C][Ring1][=N][C]
InChI: InChI=1S/C25H33NO3/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-25(28)21(5)26(29)23-15-7-6-14-22(23)24(25)27/h6-7,10,12,14-16,28H,8-9,11,13,17H2,1-5H3/b19-12+,20-16+
Topological polar surface area: 66.0
XLogP: 5.1
The molecule is the (S,S,S)-stereoisomer of nicotianamine. It has a role as a chelator, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a plant metabolite. It derives from a (S)-azetidine-2-carboxylic acid. It is a conjugate acid of a (S,S,S)-nicotianamine monoanion. It is an enantiomer of a (R,R,R)-nicotianamine. It is a tautomer of a (S,S,S)-nicotianamine trizwitterion.
IUPAC name: (2S)-1-[(3S)-3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid
SMILES: N[C@@H](CCN[C@@H](CCN1CC[C@H]1C(=O)O)C(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][=Branch2][C][C][N][C@@H1][Branch1][=C][C][C][N][C][C][C@H1][Ring1][Ring2][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1
Topological polar surface area: 153.0
XLogP: -8.2
The molecule is a pseudobaptigenin that is pseudobaptigenin substituted by a hydroxy groups at position 2'. It has a role as a plant metabolite. It is a hydroxyisoflavone and a member of benzodioxoles. It derives from a pseudobaptigenin.
IUPAC name: 7-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)chromen-4-one
SMILES: O=c1c(-c2cc3c(cc2O)OCO3)coc2cc(O)ccc12
SELFIES: [O][=C][C][Branch1][P][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C][O][Ring1][Branch2][=C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring2][Ring1][Branch1][Ring1][#Branch1]
InChI: InChI=1S/C16H10O6/c17-8-1-2-9-13(3-8)20-6-11(16(9)19)10-4-14-15(5-12(10)18)22-7-21-14/h1-6,17-18H,7H2
Topological polar surface area: 85.2
XLogP: 2.3
The molecule is a cyclic dicarboxylic anhydride that is the cyclic anhydride of hexahydrophthalic acid. It has a role as an allergen. It is a cyclic dicarboxylic anhydride and a tetrahydrofurandione.
IUPAC name: 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
SMILES: O=C1OC(=O)C2CCCCC12
SELFIES: [O][=C][O][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][#Branch2][Ring1][=Branch1]
InChI: InChI=1S/C8H10O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h5-6H,1-4H2
Topological polar surface area: 43.4
XLogP: 1.2