introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a steroid saponin that is ergosta-7,24(28)-diene-21-thioic S-acid attached to an acetyloxy group at position 2, an alpha-L-quinovopyranosyloxy group at position 3 and a methyl group at position 4 (the 2alpha,3beta,4alpha,5alpha stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has a role as a plant metabolite. It is an acetate ester, a deoxyglucose derivative, a monosaccharide derivative, a steroid ester, a steroid saponin, a monothiocarboxylic acid and a steroid acid.
IUPAC name: (2R)-2-[(2R,3R,4S,5S,9R,10S,13R,14R,17R)-2-acetyloxy-4,10,13-trimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanethioic S-acid
SMILES: C=C(CC[C@@H](C(=O)S)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](OC(C)=O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)C
SELFIES: [C][=C][Branch2][=Branch1][=N][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][S][C@H1][C][C][C@H1][C][=C][C][C@H1][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C37H58O8S/c1-18(2)19(3)9-10-24(34(42)46)27-14-13-26-23-11-12-25-20(4)33(45-35-32(41)31(40)30(39)21(5)43-35)29(44-22(6)38)17-37(25,8)28(23)15-16-36(26,27)7/h11,18,20-21,24-33,35,39-41H,3,9-10,12-17H2,1-2,4-8H3,(H,42,46)/t20-,21-,24+,25-,26-,27+,28-,29+,30-,31+,32-,33+,35-,36-,37-/m0/s1
Topological polar surface area: 124.0
XLogP: 6.4
The molecule is a beta-amino acid that is pentanoic acid substituted at positions 3 and 4 by amino and methyl groups respectively. It has a role as a human metabolite.
IUPAC name: 3-amino-4-methylpentanoic acid
SMILES: CC(C)C(N)CC(=O)O
SELFIES: [C][C][Branch1][C][C][C][Branch1][C][N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
Topological polar surface area: 63.3
XLogP: -2.1
The molecule is a 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the diphosphate OH groups of 2'-deoxyuridine 5'-diphosphate (dUDP). It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dUDP.
IUPAC name: [[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: O=c1nc([O-])ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)([O-])[O-])O1
SELFIES: [O][=C][N][=C][Branch1][C][O-1][C][=C][N][Ring1][#Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][Ring1][S]
InChI: InChI=1S/C9H14N2O11P2/c12-5-3-8(11-2-1-7(13)10-9(11)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,10,13,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1
Topological polar surface area: 201.0
XLogP: -4.6
The molecule is an N-acylglycinate that is the conjugate base of N-decanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-decanoylglycine.
IUPAC name: 2-(decanoylamino)acetate
SMILES: CCCCCCCCCC([O-])=NCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][Branch1][C][O-1][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H23NO3/c1-2-3-4-5-6-7-8-9-11(14)13-10-12(15)16/h2-10H2,1H3,(H,13,14)(H,15,16)/p-1
Topological polar surface area: 69.2
XLogP: 3.9
The molecule is a homodetic cyclic peptide isolated from a marine sponge Phakellia sp. It exhibits cytotoxic activity against murine P388 lymphocytic leukemia cells and moderate cancer cell growth inhibitory activity against a panel of human cancer cells. It has a role as a metabolite. It is a homodetic cyclic peptide, a sulfoxide, a carboxylic ester and a macrocycle.
IUPAC name: methyl 2-[(3S,6S,9S,12S,15S,18S,21S)-18-benzyl-3-[(2S)-butan-2-yl]-6,12-dimethyl-9-(2-methylsulfinylethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]acetate
SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@H](C)N=C(O)[C@H](CCS(C)=O)N=C(O)[C@H](C)N=C(O)[C@H](CC(=O)OC)N=C(O)[C@H](Cc2ccccc2)N=C(O)[C@@H]2CCCN2C1=O
SELFIES: [C][C][C@H1][Branch1][C][C][C@@H1][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][S][Branch1][C][C][=O][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][Ring2][Ring2][P][=O]
InChI: InChI=1S/C36H53N7O10S/c1-7-20(2)29-36(51)43-16-11-14-27(43)35(50)41-25(18-23-12-9-8-10-13-23)34(49)40-26(19-28(44)53-5)33(48)38-21(3)30(45)39-24(15-17-54(6)52)32(47)37-22(4)31(46)42-29/h8-10,12-13,20-22,24-27,29H,7,11,14-19H2,1-6H3,(H,37,47)(H,38,48)(H,39,45)(H,40,49)(H,41,50)(H,42,46)/t20-,21-,22-,24-,25-,26-,27-,29-,54?/m0/s1
Topological polar surface area: 258.0
XLogP: 0.0
The molecule is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having 5,6-dihydroxy-5,6-dihydrocytosine as the nucleobase. It is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate and a nucleoside monophosphate analogue. It derives from a 2'-deoxycytosine 5'-monophosphate.
IUPAC name: [(2R,3S,5R)-5-(6-amino-4,5-dihydroxy-2-oxo-4,5-dihydropyrimidin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES: N=C1N=C(O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)C(O)C1O
SELFIES: [N][=C][N][=C][Branch1][C][O][N][Branch2][Ring1][#Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring1][N][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C9H16N3O9P/c10-7-6(14)8(15)12(9(16)11-7)5-1-3(13)4(21-5)2-20-22(17,18)19/h3-6,8,13-15H,1-2H2,(H2,10,11,16)(H2,17,18,19)/t3-,4+,5+,6?,8?/m0/s1
Topological polar surface area: 195.0
XLogP: -4.5
The molecule is a cinnamate ester obtained by formal condensation of the carboxy group of 4-coumaric acid with the 3-hydroxy group of quinic acid. It has a role as a metabolite. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a (-)-quinic acid and a 4-coumaric acid.
IUPAC name: (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
SMILES: O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][=C][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C@@H1][C][C@@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Ring1][O][O]
InChI: InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14+,16-/m1/s1
Topological polar surface area: 145.0
XLogP: -0.1
The molecule is a carbohydrate-containing antibiotic isolated from the fermentation broth of Streptomyces microflavus strain No. 2445 and exhibits antiviral activity against herpes simplex virus type 1 (HSV-1), varicella-zoster virus (VZV), influenza A virus and human immunodeficiency virus type 1 (HIV-1). It has a role as a metabolite, an anti-HSV-1 agent, an anti-HIV-1 agent and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a carbohydrate-containing antibiotic, a beta-D-glucoside, a fatty acid derivative and a macrodiolide.
IUPAC name: (1R,8R,9S,10S,11R,12R,19R,20S,21S,22R)-9,10,11,20,21,22-hexahydroxy-3-[20-hydroxy-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosyl]-14-[29-hydroxy-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacontyl]-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione
SMILES: CC(O)CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC1CC(=O)OC[C@H]2O[C@@H](OC(CCCCCCCCCCCCCC(CCCCCC(C)O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC(=O)OC[C@H]3O[C@@H](O1)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch2][=Branch2][Branch2][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch2][=Branch1][S][O][C][Branch2][Ring2][#C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][O][C][C][C][C][C][C][Branch1][C][C][O][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][O][C][C@H1][O][C@@H1][Branch1][Branch1][O][Ring2][Branch1][=Branch1][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][Branch1][O][O][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/C81H150O28/c1-54(84)40-32-25-19-13-7-3-4-8-14-20-26-34-42-56(102-78-74(96)70(92)66(88)60(50-82)106-78)43-35-27-21-15-9-5-11-17-23-29-37-46-58-48-64(86)100-52-63-69(91)73(95)77(99)81(109-63)105-59(49-65(87)101-53-62-68(90)72(94)76(98)80(104-58)108-62)47-38-30-24-18-12-6-10-16-22-28-36-44-57(45-39-31-33-41-55(2)85)103-79-75(97)71(93)67(89)61(51-83)107-79/h54-63,66-85,88-99H,3-53H2,1-2H3/t54?,55?,56?,57?,58?,59?,60-,61-,62-,63-,66-,67-,68-,69-,70+,71+,72+,73+,74-,75-,76-,77-,78-,79-,80-,81-/m1/s1
Topological polar surface area: 450.0
XLogP: 12.0
The molecule is a biflavonoid that is obtained by oxidative coupling of two molecules of apigenin resulting in a bond between positions C-3 of the hydroxyphenyl ring and C-6 of the chromene ring. Isolated from Thuja orientalis and Rhus succedanea it exhibits antioxidant, cytotoxic and anti-hepatitis B activity. It has a role as an antioxidant, an antineoplastic agent, an anti-HBV agent and a metabolite. It is a biflavonoid, a hydroxyflavone and a ring assembly.
IUPAC name: 6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES: O=c1cc(-c2ccc(O)c(-c3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)c2)oc2cc(O)cc(O)c12
SELFIES: [O][=C][C][=C][Branch2][Branch1][Ring1][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring2][Ring2][C][=C][Branch1][C][O][C][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][C][=Branch1][C][=O][C][Ring1][=C][=C][Ring2][Ring1][Ring1][O][=C][Ring2][Ring1][O][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring2][#Branch1][Ring1][Branch2]
InChI: InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)23-11-22(37)29-26(39-23)12-20(35)27(30(29)38)17-7-14(3-6-18(17)33)24-10-21(36)28-19(34)8-16(32)9-25(28)40-24/h1-12,31-35,38H
Topological polar surface area: 174.0
XLogP: 5.0
The molecule is an amino trisaccharide in which an alpha-L-fucosyl-(1->2)-D-galactosyl unit is linked (1->3) to a 6-sulfated N-acetyl-beta-D-glucosamine residue. It is an amino trisaccharide and an oligosaccharide sulfate.
IUPAC name: [(2R,3S,4R,5R,6R)-5-acetamido-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](COS(=O)(=O)O)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Ring2][#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][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C20H35NO18S/c1-5-10(24)13(27)15(29)19(35-5)39-17-14(28)11(25)7(3-22)37-20(17)38-16-9(21-6(2)23)18(30)36-8(12(16)26)4-34-40(31,32)33/h5,7-20,22,24-30H,3-4H2,1-2H3,(H,21,23)(H,31,32,33)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1
Topological polar surface area: 309.0
XLogP: -6.2
The molecule is a member of thioxanthenes and a member of piperidines. It has a role as an antiparkinson drug, a muscarinic antagonist and a histamine antagonist.
IUPAC name: 1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine
SMILES: CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1
SELFIES: [C][N][C][C][C][C][Branch2][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C20H23NS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20/h2-5,8-11,15,18H,6-7,12-14H2,1H3
Topological polar surface area: 28.5
XLogP: 4.9
The molecule is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 7, 2' and 4', a lavandulyl group at position 8 and a methoxy group at position 5. Isolated from the roots of Sophora flavescens, it exhibits cytotoxicity against human myeloid leukemia HL-60 cells. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavanone, a monomethoxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.
IUPAC name: (2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one
SMILES: C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)CC2=O
SELFIES: [C][=C][Branch1][C][C][C@H1][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][C][=C][Branch1][C][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][O][C@H1][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][C][Ring1][=C][=O]
InChI: InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-21(29)12-24(31-5)25-22(30)13-23(32-26(19)25)18-9-8-17(27)11-20(18)28/h6,8-9,11-12,16,23,27-29H,3,7,10,13H2,1-2,4-5H3/t16-,23+/m1/s1
Topological polar surface area: 96.2
XLogP: 5.6
The molecule is a steroid glucosiduronic acid that consists of 17alpha-estradiol having beta-glucuronyl and alpha-N-acetylglucosaminyl residues attached via glycosidic linkages at positions 3 and 17 respectively. It derives from a 17alpha-estradiol. It is a conjugate acid of a 17alpha-(N-acetyl-alpha-D-glucosaminyl)estradiol 3-glucosiduronate.
IUPAC name: (2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,17R)-17-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@@H](O[C@@H]2CC[C@H]3[C@@H]4CCc5cc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)ccc5[C@H]4CC[C@]23C)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][Branch1][#Branch2][O][C@@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][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][C][=C][Ring2][Ring1][Ring1][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][=Branch2][O]
InChI: InChI=1S/C32H45NO13/c1-13(35)33-22-24(37)23(36)20(12-34)44-30(22)45-21-8-7-19-18-5-3-14-11-15(4-6-16(14)17(18)9-10-32(19,21)2)43-31-27(40)25(38)26(39)28(46-31)29(41)42/h4,6,11,17-28,30-31,34,36-40H,3,5,7-10,12H2,1-2H3,(H,33,35)(H,41,42)/t17-,18-,19+,20-,21-,22-,23-,24-,25+,26+,27-,28+,30-,31-,32+/m1/s1
Topological polar surface area: 225.0
XLogP: 0.8
The molecule is an amino acid amide obtained by the intramolecular condensation of the terminal amino group with the carboxy group in lysine. It is a member of caprolactams and an amino acid amide. It derives from an epsilon-caprolactam.
IUPAC name: 3-aminoazepan-2-one
SMILES: NC1CCCCN=C1O
SELFIES: [N][C][C][C][C][C][N][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)
Topological polar surface area: 55.1
XLogP: -0.5
The molecule is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a cembrane diterpenoid, an epoxide, a macrocycle and a cyclic terpene ketone.
IUPAC name: [(1S,2S,4S,5R,7E,11E,14R,15R)-14-acetyloxy-4,8,12-trimethyl-16-methylidene-9,17-dioxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-5-yl] acetate
SMILES: C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(C)=O)C/C(C)=C/CC(=O)/C(C)=C/C[C@@H](OC(C)=O)[C@]1(C)O[C@@H]21
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@H1][C@H1][Ring1][=Branch1][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][/C][Branch1][C][C][=C][/C][C][=Branch1][C][=O][/C][Branch1][C][C][=C][/C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Branch1][C][C][O][C@@H1][Ring2][Ring1][O][Ring1][Ring2]
InChI: InChI=1S/C24H30O8/c1-12-7-9-17(27)13(2)8-10-19(30-16(5)26)24(6)22(32-24)21-20(14(3)23(28)31-21)18(11-12)29-15(4)25/h7-8,18-22H,3,9-11H2,1-2,4-6H3/b12-7+,13-8+/t18-,19-,20-,21+,22+,24+/m1/s1
Topological polar surface area: 109.0
XLogP: 2.2
The molecule is an O-acylcarnitine having 3-hydroxyarachidonoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
IUPAC name: 3-[(5Z,8Z,11Z,14Z)-3-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CC(O)CC(=O)OC(CC(=O)[O-])C[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][C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C27H45NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(29)21-27(32)33-25(22-26(30)31)23-28(2,3)4/h9-10,12-13,15-16,18-19,24-25,29H,5-8,11,14,17,20-23H2,1-4H3/b10-9-,13-12-,16-15-,19-18-
Topological polar surface area: 86.7
XLogP: 5.9
The molecule is a derivative of beta-D-glucuronic acid in which a methyl group is present at the anomeric position. It derives from a beta-D-glucuronic acid.
IUPAC name: (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid
SMILES: CO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O]
InChI: InChI=1S/C7H12O7/c1-13-7-4(10)2(8)3(9)5(14-7)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3-,4+,5-,7+/m0/s1
Topological polar surface area: 116.0
XLogP: -1.8
The molecule is a peptide cation obtained from the protonation of the N-terminus amino group and L-arginyl side chains, and deprotonation of the C-terminus carboxy group of apelin-13. It is the major species at pH 7.3. It is a conjugate acid of an apelin-13.
IUPAC name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-azaniumyl-5-oxopentanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-azaniumylhexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
SMILES: CSCC[C@H](N=C(O)[C@@H]1CCCN1C(=O)CN=C(O)[C@H](CCCC[NH3+])N=C(O)[C@H](Cc1cnc[nH]1)N=C(O)[C@H](CO)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N=C(O)[C@@H]([NH3+])CCC(=[NH2+])O)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(=O)O
SELFIES: [C][S][C][C][C@H1][Branch2][#Branch2][Ring2][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][C][C][C][NH3+1][N][=C][Branch1][C][O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][=C][Branch1][C][O][C@@H1][Branch1][C][NH3+1][C][C][C][=Branch1][C][=NH2+1][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C69H111N23O16S/c1-39(2)32-47(86-58(98)44(17-9-26-78-68(73)74)83-63(103)52-20-12-29-91(52)65(105)45(18-10-27-79-69(75)76)84-56(96)42(71)22-23-54(72)94)59(99)89-50(37-93)61(101)87-48(34-41-35-77-38-81-41)60(100)82-43(16-7-8-25-70)57(97)80-36-55(95)90-28-11-19-51(90)62(102)85-46(24-31-109-3)66(106)92-30-13-21-53(92)64(104)88-49(67(107)108)33-40-14-5-4-6-15-40/h4-6,14-15,35,38-39,42-53,93H,7-13,16-34,36-37,70-71H2,1-3H3,(H2,72,94)(H,77,81)(H,80,97)(H,82,100)(H,83,103)(H,84,96)(H,85,102)(H,86,98)(H,87,101)(H,88,104)(H,89,99)(H,107,108)(H4,73,74,78)(H4,75,76,79)/p+3/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1
Topological polar surface area: 668.0
XLogP: -6.4
The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(2E,8Z,11Z,14Z,17Z)-icosa-2,8,11,14,17-pentaenoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCC/C=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]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][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C41H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,20-21,28-30,34-36,40,51-52H,4,7,10,13,16-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b6-5-,9-8-,12-11-,15-14-,21-20+/t30-,34-,35-,36+,40-/m1/s1
Topological polar surface area: 400.0
XLogP: 0.4
The molecule is a hydroxyyridine that is 4-hydroxypyridine which is substituted by fluorines at positions 2 and 6, and by chlorines at positions 3 and 5. An obsolete herbicide, formerly used to control selective broad-leaved and grass weeds in crops such as potatoes. It has a role as an EC 2.5.1.117 (homogentisate solanesyltransferase) inhibitor, a herbicide and an agrochemical. It is a hydroxypyridine, an organochlorine compound and an organofluorine compound.
IUPAC name: 3,5-dichloro-2,6-difluoro-1H-pyridin-4-one
SMILES: Oc1c(Cl)c(F)nc(F)c1Cl
SELFIES: [O][C][=C][Branch1][C][Cl][C][Branch1][C][F][=N][C][Branch1][C][F][=C][Ring1][=Branch2][Cl]
InChI: InChI=1S/C5HCl2F2NO/c6-1-3(11)2(7)5(9)10-4(1)8/h(H,10,11)
Topological polar surface area: 29.1
XLogP: 2.4
The molecule is a cineole in which the 1,8-cineole skeleton is substituted at C-2 with a hydroxy group oriented exo (S configuration).
IUPAC name: (1R,4S,6S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol
SMILES: CC1(C)O[C@]2(C)CC[C@H]1C[C@@H]2O
SELFIES: [C][C][Branch1][C][C][O][C@][Branch1][C][C][C][C][C@H1][Ring1][Branch2][C][C@@H1][Ring1][#Branch1][O]
InChI: InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m0/s1
Topological polar surface area: 29.5
XLogP: 1.2