introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a polyprenylhydroquinone in which the polyprenyl substituent is decaprenyl at C-2; a methoxy group is also present at C-6. It is a polyprenylhydroquinone and a member of hydroquinones.
IUPAC name: 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-6-methoxybenzene-1,4-diol
SMILES: COc1cc(O)cc(C/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)CC/C=C(\C)CCC=C(C)C)c1O
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][Branch2][=Branch1][#Branch1][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][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C][=C][Ring2][Branch1][=Branch2][O]
InChI: InChI=1S/C57H88O3/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58)43-56(60-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,58-59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+
Topological polar surface area: 49.7
XLogP: 19.8
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-(11Z)-octadecenoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 1-oleoyl-2-(11Z)-octadecenoyl-sn-glycero-3-phosphate.
IUPAC name: [(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] phosphate
SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])[O-]
SELFIES: [C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16-17,19,37H,3-13,15,18,20-36H2,1-2H3,(H2,42,43,44)/p-2/b16-14-,19-17-/t37-/m1/s1
Topological polar surface area: 125.0
XLogP: 13.1
The molecule is a glycosyloxyflavone that is kaempferol having gentiobiosyl and alpha-L-rhamnosyl residues attached at positions O-3 and O-7 respectively. It has a role as a plant metabolite. It is a glycosyloxyflavone, a dihydroxyflavone, an alpha-L-rhamnoside, a gentiobioside, a disaccharide derivative and a polyphenol. It derives from a kaempferol.
IUPAC name: 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
SMILES: C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[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(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][=Branch1][P][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][Branch2][Ring2][#Branch2][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][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring2][Ring2][Branch1][=C][Ring2][Ring2][#Branch2][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][Ring1][O]
InChI: InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)32(48-10)49-13-6-14(36)18-15(7-13)50-29(11-2-4-12(35)5-3-11)30(22(18)40)53-33-28(46)25(43)21(39)17(52-33)9-47-31-26(44)24(42)20(38)16(8-34)51-31/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32-,33-/m0/s1
Topological polar surface area: 324.0
XLogP: -2.7
The molecule is an anthraquinone that is 9,10-anthraquinone in which the hydrogen at position 2 is substituted by a methyl group. It derives from a 9,10-anthraquinone.
IUPAC name: 2-methylanthracene-9,10-dione
SMILES: Cc1ccc2c(c1)C(=O)c1ccccc1C2=O
SELFIES: [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O]
InChI: InChI=1S/C15H10O2/c1-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16/h2-8H,1H3
Topological polar surface area: 34.1
XLogP: 3.9
The molecule is an N-acyl-D-galactosylsphingosine in which the ceramide N-acyl group is specified as stearoyl (octadecanoyl). It derives from an octadecanoic acid.
IUPAC name: N-[(E,2S,3R)-3-hydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]octadecanamide
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][=Branch1][C][O][C][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C42H81NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,35-37,39-42,44-45,47-49H,3-28,30,32-34H2,1-2H3,(H,43,46)/b31-29+/t35-,36+,37+,39-,40-,41+,42?/m0/s1
Topological polar surface area: 149.0
XLogP: 12.4
The molecule is an amino disaccharide consisting of an alpha-D-glucose residue having an N-acetyl-alpha-D-glucosaminyl residue attached at the 2-position. It is an amino disaccharide and a glycosylglucose derivative.
IUPAC name: N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)6(3-17)25-14(7)26-12-11(22)9(20)5(2-16)24-13(12)23/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8-,9-,10-,11+,12-,13+,14-/m1/s1
Topological polar surface area: 198.0
XLogP: -4.2
The molecule is a beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 4' of 2',4,4',6'-tetrahydroxychalcone via a glycosidic linkage. It derives from a 2',4,4',6'-tetrahydroxychalcone. It is a conjugate acid of a 2',4,4',6'-tetrahydroxychalcone 4'-O-beta-D-glucoside(1-).
IUPAC name: (E)-1-[2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILES: O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O
SELFIES: [O][=C][Branch1][=C][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Branch1][C][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][=C][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C21H22O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-8,16,18-23,25-29H,9H2/b6-3+/t16-,18-,19+,20-,21-/m1/s1
Topological polar surface area: 177.0
XLogP: 1.4
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z,14Z,17Z,20Z)-hexacosatetraenoic acid. It is a very long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from an (11Z,14Z,17Z,20Z)-hexacosatetraenoic acid. It is a conjugate acid of an (11Z,14Z,17Z,20Z)-hexacosatetraenoyl-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] (11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenethioate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=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][\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]
InChI: InChI=1S/C47H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h8-9,11-12,14-15,17-18,34-36,40-42,46,57-58H,4-7,10,13,16,19-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/b9-8-,12-11-,15-14-,18-17-/t36-,40-,41-,42+,46-/m1/s1
Topological polar surface area: 389.0
XLogP: 4.1
The molecule is a member of the class of perimidines that is 2,2-dimethyl-2,3-dihydro-1H-perimidine carring a [4-(phenyldiazenyl)naphthalen-1-yl]diazenyl substituent at position 6. A fat-soluble dye predominantly used for demonstrating triglycerides in frozen sections and for staining of protein bound lipids in paraffin sections. It has a role as a histological dye. It is a member of azobenzenes, a bis(azo) compound and a member of perimidines.
IUPAC name: (2,2-dimethyl-1,3-dihydroperimidin-6-yl)-(4-phenyldiazenylnaphthalen-1-yl)diazene
SMILES: CC1(C)Nc2cccc3c(N=Nc4ccc(N=Nc5ccccc5)c5ccccc45)ccc(c23)N1
SELFIES: [C][C][Branch1][C][C][N][C][=C][C][=C][C][=C][Branch2][Ring1][=C][N][=N][C][=C][C][=C][Branch1][O][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1][C][=C][C][=Branch1][Branch2][=C][Ring2][Ring1][=C][Ring2][Ring1][#Branch2][N][Ring2][Ring2][C]
InChI: InChI=1S/C29H24N6/c1-29(2)30-26-14-8-13-22-25(17-18-27(31-29)28(22)26)35-34-24-16-15-23(20-11-6-7-12-21(20)24)33-32-19-9-4-3-5-10-19/h3-18,30-31H,1-2H3
Topological polar surface area: 73.5
XLogP: 8.4
The molecule is a linear amino tetrasaccharide comprising beta-anthrose at the non-reducing end and two alpha-L-rhamnose units joined by sequential (1->3)- and (1->2)-linkages.
IUPAC name: N-[(2R,3S,4S,5R,6S)-6-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxy-5-methoxy-2-methyloxan-3-yl]-3-hydroxy-3-methylbutanamide
SMILES: CO[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]3O)[C@@H]2O)O[C@H](C)[C@@H](N=C(O)CC(C)(C)O)[C@@H]1O
SELFIES: [C][O][C@H1][C@H1][Branch2][Ring2][Branch2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][C@@H1][Branch2][Ring1][Ring2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@@H1][Ring2][Ring1][Ring1][O][O][C@H1][Branch1][C][C][C@@H1][Branch1][#C][N][=C][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][O][C@@H1][Ring2][Ring2][Ring2][O]
InChI: InChI=1S/C24H43NO14/c1-8-12(25-11(26)7-24(4,5)33)15(29)20(34-6)23(36-8)39-19-14(28)10(3)37-22(17(19)31)38-18-13(27)9(2)35-21(32)16(18)30/h8-10,12-23,27-33H,7H2,1-6H3,(H,25,26)/t8-,9+,10+,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22+,23+/m1/s1
Topological polar surface area: 226.0
XLogP: -3.3
The molecule is the S stereoisomer of 2-aminopropiophenone. It has a role as a central nervous system stimulant and a psychotropic drug. It is a 2-aminopropiophenone and a monoamine alkaloid.
IUPAC name: (2S)-2-amino-1-phenylpropan-1-one
SMILES: C[C@H](N)C(=O)c1ccccc1
SELFIES: [C][C@H1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/t7-/m0/s1
Topological polar surface area: 43.1
XLogP: 1.1
The molecule is an aza-steroid that is 5beta-cholestane in which the carbon at position 25 is replaced by a nitrogen. It inhibits sitosterol-to-cholesterol conversion in Caenorhabditis elegans. It has a role as an EC 1.3.1.72 (Delta(24)-sterol reductase) inhibitor. It is an aza-steroid and a tertiary amine.
IUPAC name: (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentan-1-amine
SMILES: C[C@H](CCCN(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][=Branch2][C][C][C][N][Branch1][C][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][C][C][C@][Ring1][=Branch1][Branch1][C][C][C@H1][Ring1][O][C][C][C@][Ring2][Ring1][C][Ring1][#C][C]
InChI: InChI=1S/C26H47N/c1-19(9-8-18-27(4)5)22-13-14-23-21-12-11-20-10-6-7-16-25(20,2)24(21)15-17-26(22,23)3/h19-24H,6-18H2,1-5H3/t19-,20+,21+,22-,23+,24+,25+,26-/m1/s1
Topological polar surface area: 3.2
XLogP: 8.9
The molecule is an indanone with an oxo substituent at position 2. It is a metabolite of indane. It has a role as a xenobiotic metabolite.
IUPAC name: 1,3-dihydroinden-2-one
SMILES: O=C1Cc2ccccc2C1
SELFIES: [O][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2]
InChI: InChI=1S/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2
Topological polar surface area: 17.1
XLogP: 1.3
The molecule is a member of the class of acridines that is 9,10-dihydroacridine substituted by an oxo group at position 9. It is a member of acridines and a cyclic ketone.
IUPAC name: 10H-acridin-9-one
SMILES: O=c1c2ccccc2[nH]c2ccccc12
SELFIES: [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1]
InChI: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15)
Topological polar surface area: 29.1
XLogP: 3.0
The molecule is a germacranolide with formula C15H20O3, isolated from several Inula species. It exhibits anti-cancer properties. It has a role as an antineoplastic agent and a plant metabolite. It is a germacranolide, a homoallylic alcohol, a secondary alcohol and a gamma-lactone.
IUPAC name: (3aR,4R,6E,10E,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
SMILES: C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](O)[C@@H]12
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@@H1][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C@@H1][Branch1][C][O][C@@H1][Ring1][P][Ring1][=N]
InChI: InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5+,10-8+/t12-,13-,14-/m1/s1
Topological polar surface area: 46.5
XLogP: 1.1
The molecule is a ketone that is heptan-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a phenyl group at position 7. Isolated from in Alpinia oxyphylla, it exhibits antineoplastic and inhibitory activities against COX-1, COX-2 and NO synthase. It has a role as a metabolite, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and an antineoplastic agent. It is a monomethoxybenzene, a member of phenols and a ketone.
IUPAC name: 1-(4-hydroxy-3-methoxyphenyl)-7-phenylheptan-3-one
SMILES: COc1cc(CCC(=O)CCCCc2ccccc2)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C20H24O3/c1-23-20-15-17(12-14-19(20)22)11-13-18(21)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,12,14-15,22H,5-6,9-11,13H2,1H3
Topological polar surface area: 46.5
XLogP: 3.6
The molecule is a trisaccharide consisting of beta-D-galactopyranose, alpha-D-galactopyranose and beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It derives from an alpha-D-Galp-(1->4)-beta-D-Glcp and a beta-D-Galp-(1->4)-alpha-D-Galp.
IUPAC name: (2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-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](O)[C@H](O)O[C@@H]3CO)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][C][O][C@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][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)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/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: -6.9
The molecule is an O-acyl-L-carnitine that is L-carnitine having a 3-methylglutaryl group as the acyl substituent It is an O-3-methylglutarylcarnitine and an O-acyl-L-carnitine.
IUPAC name: (3R)-3-(4-carboxy-3-methylbutanoyl)oxy-4-(trimethylazaniumyl)butanoate
SMILES: CC(CC(=O)O)CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
SELFIES: [C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C13H23NO6/c1-9(5-11(15)16)6-13(19)20-10(7-12(17)18)8-14(2,3)4/h9-10H,5-8H2,1-4H3,(H-,15,16,17,18)/t9?,10-/m1/s1
Topological polar surface area: 104.0
XLogP: 0.6
The molecule is a polyprenyl glycosyl phosphate having dolichyl as the polyprenyl component and D-mannose as the glycosyl component. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a dolichol phosphate and a polyprenyl glycosyl phosphate. It is a conjugate acid of a dolichyl D-mannosyl phosphate(1-).
IUPAC name: [(6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] [(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CCC(C)CCOP(=O)(O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
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][O][P][=Branch1][C][=O][Branch1][C][O][O][C][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/C31H55O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h11,13,15,17,26-35H,7-10,12,14,16,18-21H2,1-6H3,(H,36,37)/b23-13+,24-15+,25-17-/t26?,27-,28-,29+,30+,31?/m1/s1
Topological polar surface area: 146.0
XLogP: 6.1
The molecule is a lignan that consists of tetrahydrofuran ring substituted by a 4-hydroxy-3-methoxyphenyl group at position 5, a hydroxyphenyl group at position 4 and a hydroxy(4-hydroxy-3-methoxyphenyl)methyl group at position 3. It has been isolated from Taxus yunnanensis. It has a role as a plant metabolite. It is a lignan, a polyphenol, a tetrol, an oxolane and a member of guaiacols.
IUPAC name: 4-[(2S,3R,4S)-4-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol
SMILES: COc1cc([C@@H](O)[C@@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@H]2CO)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][#C][C@@H1][Branch1][C][O][C@@H1][C][O][C@H1][Branch1][S][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C@H1][Ring1][=C][C][O][=C][C][=C][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C20H24O7/c1-25-17-7-11(3-5-15(17)22)19(24)14-10-27-20(13(14)9-21)12-4-6-16(23)18(8-12)26-2/h3-8,13-14,19-24H,9-10H2,1-2H3/t13-,14+,19+,20+/m0/s1
Topological polar surface area: 109.0
XLogP: 1.3
The molecule is a lysophosphatidylcholine 18:2 in which the acyl group at position 1 is (9Z,12Z)-octadecadienoyl. It has a role as a mouse metabolite. It is a lysophosphatidylcholine(18:2/0:0) and a linoleoyl-sn-glycero-3-phosphocholine. It derives from a linoleic acid.
IUPAC name: [(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-/t25-/m1/s1
Topological polar surface area: 105.0
XLogP: 5.0
The molecule is an aralkylamino compound that is indole substituted at position 3 by an aminomethyl group. It has a role as a metabolite. It is an aminoalkylindole and an aralkylamino compound. It is a conjugate base of an indol-3-ylmethylamine(1+).
IUPAC name: 1H-indol-3-ylmethanamine
SMILES: NCc1c[nH]c2ccccc12
SELFIES: [N][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C9H10N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5,10H2
Topological polar surface area: 41.8
XLogP: 0.8
The molecule is a nucleoside analogue obtained by formal dehydration across positions 2 and 3 of thymidine. An inhibitor of HIV-1 reverse transcriptase It has a role as an antimetabolite, an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor and an antiviral agent. It is an organic molecular entity, a nucleoside analogue and a dihydrofuran. It derives from a thymine.
IUPAC name: 1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
SMILES: Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)nc1O
SELFIES: [C][C][=C][N][Branch1][N][C@H1][C][=C][C@@H1][Branch1][Ring1][C][O][O][Ring1][#Branch1][C][=Branch1][C][=O][N][=C][Ring1][=C][O]
InChI: InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1
Topological polar surface area: 78.9
XLogP: -0.8
The molecule is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by a sec-butyl group. It is a dioxolane and a cyclic acetal. It derives from a hydride of a 1,3-dioxolane.
IUPAC name: 2-butan-2-yl-1,3-dioxolane
SMILES: CCC(C)C1OCCO1
SELFIES: [C][C][C][Branch1][C][C][C][O][C][C][O][Ring1][Branch1]
InChI: InChI=1S/C7H14O2/c1-3-6(2)7-8-4-5-9-7/h6-7H,3-5H2,1-2H3
Topological polar surface area: 18.5
XLogP: 1.6
The molecule is the fluorescent compound widely used in experimental cell biology and biochemistry to reveal double-stranded DNA and RNA. It has a role as an intercalator and a fluorochrome. It derives from a hydride of a phenanthridine.
IUPAC name: 5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine
SMILES: CCn1c2cc(=N)ccc-2c2ccc([NH3+])cc2c1-c1ccccc1
SELFIES: [C][C][N][C][=C][C][=Branch1][C][=N][C][=C][C][Ring1][#Branch1][=C][C][=C][C][Branch1][C][NH3+1][=C][C][Ring1][#Branch1][=C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1
Topological polar surface area: 55.9
XLogP: 4.2
The molecule is a diterpenoid that is phenanthrene-3,4-dione substituted by a methoxy group at position 6, a methyl groups at positions 7 and 8 and an isopropyl group at position 2. A norabietane derivative, it is isolated from Salvia multicaulis and exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is an aromatic ether, a diterpenoid, a member of phenanthrenes and a member of orthoquinones.
IUPAC name: 6-methoxy-7,8-dimethyl-2-propan-2-ylphenanthrene-3,4-dione
SMILES: COc1cc2c3c(ccc2c(C)c1C)C=C(C(C)C)C(=O)C3=O
SELFIES: [C][O][C][=C][C][=C][C][=Branch1][=C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Ring1][P][=O]
InChI: InChI=1S/C20H20O3/c1-10(2)15-8-13-6-7-14-11(3)12(4)17(23-5)9-16(14)18(13)20(22)19(15)21/h6-10H,1-5H3
Topological polar surface area: 43.4
XLogP: 4.6