introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of 13,14-dihydro-15-keto-PGF2alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13,14-dihydro-15-keto-PGF2alpha.
IUPAC name: (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]hept-5-enoate
SMILES: CCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)[O-])[C@@H](O)C[C@H]1O
SELFIES: [C][C][C][C][C][C][=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][Branch1][C][O][C][C@H1][Ring1][#C][O]
InChI: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-19,22-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/p-1/b7-4-/t16-,17-,18+,19-/m1/s1
Topological polar surface area: 97.7
XLogP: 3.3
The molecule is a member of the class of 4-nitroanisoles that is anisole in which one the hydrogen meta to the methoxy group is replaced by a nitro group.
IUPAC name: 1-methoxy-4-nitrobenzene
SMILES: COc1ccc([N+](=O)[O-])cc1
SELFIES: [C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C7H7NO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
Topological polar surface area: 55.0
XLogP: 2.0
The molecule is a monohydroxyquinoline that is quinolin-8-ol in which the hydrogens at positions 5 and 7 are replaced by chlorine and iodine, respectively. It has antibacterial and atifungal properties, and is used in creams for the treatment of skin infections. It has also been investigated as a chelator of copper and zinc ions for the possible treatment of Alzheimer's disease. It has a role as an antifungal agent, an antineoplastic agent, an antimicrobial agent, an antibacterial agent, a chelator and an antiprotozoal drug. It is an organochlorine compound, an organoiodine compound and a monohydroxyquinoline.
IUPAC name: 5-chloro-7-iodoquinolin-8-ol
SMILES: Oc1c(I)cc(Cl)c2cccnc12
SELFIES: [O][C][=C][Branch1][C][I][C][=C][Branch1][C][Cl][C][=C][C][=C][N][=C][Ring1][N][Ring1][=Branch1]
InChI: InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H
Topological polar surface area: 33.1
XLogP: 3.5
The molecule is a beta-amino acid that is butanoic acid substituted by an amino group at position 3 and a hydroxy group at position 4. It is a beta-amino acid and a hydroxy monocarboxylic acid.
IUPAC name: (3R)-3-amino-4-hydroxybutanoic acid
SMILES: N[C@@H](CO)CC(=O)O
SELFIES: [N][C@@H1][Branch1][Ring1][C][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H9NO3/c5-3(2-6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m1/s1
Topological polar surface area: 83.6
XLogP: -4.1
The molecule is the conjugate base of alpha-mycolic acid type-1 (II). A class of mycolic acids characterized by the presence of a proximal trans and a distal cis cyclopropyl group in the meromycolic chain.
IUPAC name: (2R,3R)-2-ethyl-4-[2-[1-(2-ethylcyclopropyl)propan-2-yl]cyclopropyl]-3-hydroxybutanoate
SMILES: CCC1CC1CC(C)C1CC1C[C@@H](O)[C@@H](CC)C(=O)[O-]
SELFIES: [C][C][C][C][C][Ring1][Ring1][C][C][Branch1][C][C][C][C][C][Ring1][Ring1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C17H30O3/c1-4-11-7-12(11)6-10(3)15-8-13(15)9-16(18)14(5-2)17(19)20/h10-16,18H,4-9H2,1-3H3,(H,19,20)/p-1/t10?,11?,12?,13?,14-,15?,16-/m1/s1
Topological polar surface area: 60.4
XLogP: 5.1
The molecule is a bridged organochlorine compound resulting from the Diels-Alder reaction of hexachlorocyclopentadiene with maleic anhydride followed by hydrolysis of the resulting anhydride. A chemical intermediate used in the preparation of fire-retardant polyester resins and plasticisers. It has a role as a carcinogenic agent. It is an organochlorine compound, a dicarboxylic acid and a bridged compound.
IUPAC name: 1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
SMILES: O=C(O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
SELFIES: [O][=C][Branch1][C][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Ring1][N][Branch1][C][Cl][C][Ring1][=Branch2][Branch1][C][Cl][Cl]
InChI: InChI=1S/C9H4Cl6O4/c10-3-4(11)8(13)2(6(18)19)1(5(16)17)7(3,12)9(8,14)15/h1-2H,(H,16,17)(H,18,19)
Topological polar surface area: 74.6
XLogP: 2.0
The molecule is dianion of 1D-myo-inositol 4-phosphate. It has a role as a human metabolite. It is an inositol phosphate oxoanion and a myo-inositol phosphate(2-). It is a conjugate base of a 1D-myo-inositol 4-phosphate.
IUPAC name: [(2R,3S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILES: O=P([O-])([O-])OC1[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1?,2-,3-,4-,5+,6?/m0/s1
Topological polar surface area: 174.0
XLogP: -5.0
The molecule is an imidazolium ion formed via cyclo-dimerisation of L-lysine and glyoxal. It has a role as an epitope. It is an imidazolium ion, a L-lysine derivative and a non-proteinogenic L-alpha-amino acid.
IUPAC name: (2S)-2-amino-6-[3-[(5S)-5-amino-5-carboxypentyl]imidazol-3-ium-1-yl]hexanoic acid
SMILES: N[C@@H](CCCCn1cc[n+](CCCC[C@H](N)C(=O)O)c1)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][O][C][C][C][C][N][C][=C][N+1][Branch1][=C][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][=C][Ring1][=C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H26N4O4/c16-12(14(20)21)5-1-3-7-18-9-10-19(11-18)8-4-2-6-13(17)15(22)23/h9-13H,1-8,16-17H2,(H-,20,21,22,23)/p+1/t12-,13-/m0/s1
Topological polar surface area: 135.0
XLogP: -5.0
The molecule is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone, an organic heterobicyclic compound and a member of phenols.
IUPAC name: (3S,4aR,7aR)-3-[12-(4-hydroxyphenyl)dodecyl]-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
SMILES: C[C@]1(CCCCCCCCCCCCc2ccc(O)cc2)C[C@@]2(C)OC(=O)C[C@H]2OO1
SELFIES: [C][C@][Branch2][Ring1][Branch2][C][C][C][C][C][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C@@][Branch1][C][C][O][C][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][O][O][Ring2][Ring1][=C]
InChI: InChI=1S/C26H40O5/c1-25(20-26(2)23(30-31-25)19-24(28)29-26)18-12-10-8-6-4-3-5-7-9-11-13-21-14-16-22(27)17-15-21/h14-17,23,27H,3-13,18-20H2,1-2H3/t23-,25+,26-/m1/s1
Topological polar surface area: 65.0
XLogP: 7.6
The molecule is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
IUPAC name: [(E,2S,3R)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCC(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C40H81N2O7P/c1-7-8-9-10-11-12-13-14-15-16-19-23-26-29-32-39(44)40(45)41-37(35-49-50(46,47)48-34-33-42(4,5)6)38(43)31-28-25-22-20-17-18-21-24-27-30-36(2)3/h28,31,36-39,43-44H,7-27,29-30,32-35H2,1-6H3,(H-,41,45,46,47)/b31-28+/t37-,38+,39?/m0/s1
Topological polar surface area: 128.0
XLogP: 11.8
The molecule is a tertiary alcohol that is methanol in which the hydrogens attached to the carbon are replaced by cyclopropyl, p-methoxyphenyl and pyrimidin-5-yl groups. By inhibiting gibberellin biosynthesis, ancymidol reduces plant growth, resulting in reduced internode elongation and thus more compact plants. It is used in the commercial production of a wide variety of container-grown bedding and foliage plants, including chrysanthemums, Easter lilies and poinsettias. It has a role as a plant growth retardant, a cellulose synthesis inhibitor and a gibberellin biosynthesis inhibitor. It is a tertiary alcohol and a member of pyrimidines.
IUPAC name: cyclopropyl-(4-methoxyphenyl)-pyrimidin-5-ylmethanol
SMILES: COc1ccc(C(O)(c2cncnc2)C2CC2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][O][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][P]
InChI: InChI=1S/C15H16N2O2/c1-19-14-6-4-12(5-7-14)15(18,11-2-3-11)13-8-16-10-17-9-13/h4-11,18H,2-3H2,1H3
Topological polar surface area: 55.2
XLogP: 1.6
The molecule is a branched heptasaccharide comprising seven D-arabinofuranose units, in an assembly consisting of three arabinose residues linked alpha(1->5) with alpha-arabinosyl-(1->2)-alpha-arabinosyl disaccharide units linked to the 3- and 5-positions of the residue distal from the reducing-end residue.
IUPAC name: (3S,4S,5R)-5-[[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-4-[(2S,3S,4R,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[[(2S,3S,4R,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3-hydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]oxolane-2,3,4-triol
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](OC[C@H]5OC(O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][#Branch1][S][O][C@@H1][C@@H1][Branch2][=Branch1][#C][O][C][C@H1][O][C@H1][Branch2][Ring1][S][O][C][C@H1][O][C@H1][Branch1][P][O][C][C@H1][O][C][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O][C@@H1][Branch1][C][O][C@@H1][Ring1][S][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch2][O][C@H1][O][C@H1][Branch1][Ring1][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][Ring1][Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Branch1][Branch1][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][=N][O]
InChI: InChI=1S/C35H58O29/c36-1-8-15(40)23(48)32(56-8)63-27-19(44)10(3-38)58-34(27)54-7-14-26(62-35-28(20(45)11(4-39)59-35)64-33-24(49)16(41)9(2-37)57-33)25(50)31(61-14)53-6-13-18(43)22(47)30(60-13)52-5-12-17(42)21(46)29(51)55-12/h8-51H,1-7H2/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+,33+,34+,35-/m1/s1
Topological polar surface area: 444.0
XLogP: -9.5
The molecule is an alkenylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose having a 5-[(sulfooxy)imino]pent-1-en-5-yl group attached to the anomeric sulfur. It is a conjugate acid of a gluconapin(1-).
IUPAC name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-sulfooxypent-4-enimidothioate
SMILES: C=CCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][=C][C][C][/C][=Branch1][O][=N][/O][S][=Branch1][C][=O][=Branch1][C][=O][O][S][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/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/b12-7-/t6-,8-,9+,10-,11+/m1/s1
Topological polar surface area: 200.0
XLogP: -0.8
The molecule is a fluorinated steroid that is pregn-4-ene substituted by a fluoro group at position 2, a methyl group at position 2 and oxo groups at positions 3, 11 and 20. It is a 3-oxo-Delta(4) steroid, an 11-oxo steroid, a 20-oxo steroid and a fluorinated steroid. It derives from a progesterone. It derives from a hydride of a pregnane.
IUPAC name: (2R,8S,9R,10S,13S,14S,17S)-17-acetyl-9-fluoro-2,10,13-trimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-dione
SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@@]3(F)C(=O)C[C@]12C
SELFIES: [C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@][Ring1][Branch2][Branch1][C][C][C@@][Ring1][=N][Branch1][C][F][C][=Branch1][C][=O][C][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C]
InChI: InChI=1S/C22H29FO3/c1-12-10-21(4)14(9-18(12)25)5-6-17-16-8-7-15(13(2)24)20(16,3)11-19(26)22(17,21)23/h9,12,15-17H,5-8,10-11H2,1-4H3/t12-,15-,16+,17+,20-,21+,22+/m1/s1
Topological polar surface area: 51.2
XLogP: 3.0
The molecule is beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glcp with beta configuration at the glucose anomeric centre. A trisaccharide derivative that consists of beta-D-glucose having an alpha-L-fucosyl residue attached at position 3 and a 3-sulfated beta-D-galactosyl residue attached at position 4.
IUPAC name: [(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5,6-dihydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring2][S][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Ring1][=C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C18H32O18S/c1-4-7(21)9(23)10(24)17(31-4)35-15-11(25)16(27)32-6(3-20)13(15)34-18-12(26)14(36-37(28,29)30)8(22)5(2-19)33-18/h4-27H,2-3H2,1H3,(H,28,29,30)/t4-,5+,6+,7+,8-,9+,10-,11+,12+,13+,14-,15+,16+,17-,18-/m0/s1
Topological polar surface area: 300.0
XLogP: -6.2
The molecule is a cardenolide glycoside that is 3,5,11,14-tetrahydroxy-19-oxocard-20(22)-enolide glycosylated at position 3 by a beta-allosyl-(1->4)-beta-6-deoxyallosyl group. Isolated from Elaeodendron alluaudianum, it exhibits antiproliferative activity against human ovarian cancer and human histiocytic lymphoma cell lines. It has a role as a metabolite and an antineoplastic agent. It is a cardenolide glycoside, a hydroxy steroid, a steroid lactone and a steroid aldehyde.
IUPAC name: (3S,5S,8R,9S,10S,11R,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
SMILES: C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O
SELFIES: [C][C@H1][O][C@@H1][Branch2][Branch1][#Branch2][O][C@H1][C][C][C@][Branch1][Ring1][C][=O][C@H1][C@H1][Branch1][C][O][C][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C@][Ring1][N][Branch1][C][O][C@@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][Branch2][Branch1][C][O][C][Ring2][Ring1][=N][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][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]
InChI: InChI=1S/C35H52O16/c1-15-29(51-31-27(43)25(41)24(40)21(12-36)50-31)26(42)28(44)30(48-15)49-17-3-6-33(14-37)23-19(4-7-34(33,45)10-17)35(46)8-5-18(16-9-22(39)47-13-16)32(35,2)11-20(23)38/h9,14-15,17-21,23-31,36,38,40-46H,3-8,10-13H2,1-2H3/t15-,17+,18-,19-,20-,21-,23-,24-,25-,26+,27-,28-,29-,30+,31+,32-,33+,34+,35+/m1/s1
Topological polar surface area: 262.0
XLogP: -3.4
The molecule is tetraanion of 4-chlorobenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 4-chlorobenzoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-(4-chlorobenzoyl)sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: CC(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-])[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc(Cl)cc1
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][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][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C28H39ClN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 400.0
XLogP: -3.7
The molecule is a pterin derivative that is an aspartyl derivative of sarcinapterin with a 7-proton instead of a 7-methyl group in the methanopterin moiety. It derives from a sarcinapterin. It is a conjugate acid of a tatiopterin(5-).
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]amino]phenyl]-2,3,4-trihydroxypentoxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
SMILES: C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)(O)O[C@@H](CCC(=O)O)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CC(=O)O)C(=O)O)[C@@H](O)[C@H]2O)cc1)c1cnc2[nH]c(=N)nc(O)c2n1
SELFIES: [C][C@@H1][Branch2][Branch2][C][N][C][=C][C][=C][Branch2][#Branch1][Branch1][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C@H1][O][C@H1][Branch2][Branch1][#Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch1][O][C][=C][Ring2][Branch1][=Branch1][C][=C][N][=C][NH1][C][=Branch1][C][=N][N][=C][Branch1][C][O][C][Ring1][Branch2][=N][Ring1][N]
InChI: InChI=1S/C38H51N8O22P/c1-15(20-12-40-32-28(42-20)35(60)46-38(39)45-32)41-17-4-2-16(3-5-17)10-21(47)29(55)22(48)13-65-37-31(57)30(56)24(67-37)14-66-69(63,64)68-23(7-9-26(51)52)34(59)43-18(6-8-25(49)50)33(58)44-19(36(61)62)11-27(53)54/h2-5,12,15,18-19,21-24,29-31,37,41,47-48,55-57H,6-11,13-14H2,1H3,(H,43,59)(H,44,58)(H,49,50)(H,51,52)(H,53,54)(H,61,62)(H,63,64)(H3,39,40,45,46,60)/t15-,18+,19+,21+,22-,23+,24-,29+,30-,31-,37+/m1/s1
Topological polar surface area: 488.0
XLogP: -6.2
The molecule is a member of the class of azabicycloalkanes that is 1,3-diazabicyclo[2.2.0]hex-4-en-2-one substituted at position 6 by a 5,6-diamino-2-oxo-2,3,4,5-tetrahydropyrimidin-4-yl group. It has a role as a Mycoplasma genitalium metabolite. It is an aminopyrimidine, an azabicycloalkane and a pyrimidone.
IUPAC name: 6-(4,5-diamino-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl)-1,3-diazabicyclo[2.2.0]hex-4-en-2-one
SMILES: N=C1NC(O)=NC(C2C=C3N=C(O)N32)C1N
SELFIES: [N][=C][N][C][Branch1][C][O][=N][C][Branch1][=C][C][C][=C][N][=C][Branch1][C][O][N][Ring1][Branch1][Ring1][#Branch1][C][Ring1][=C][N]
InChI: InChI=1S/C8H10N6O2/c9-4-5(12-7(15)13-6(4)10)2-1-3-11-8(16)14(2)3/h1-2,4-5H,9H2,(H,11,16)(H3,10,12,13,15)
Topological polar surface area: 126.0
XLogP: -3.0
The molecule is the conjugate base of 4-(2-aminophenyl)-2,4-dioxobutanoic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 4-(2-aminophenyl)-2,4-dioxobutanoic acid.
IUPAC name: 4-(2-aminophenyl)-2,4-dioxobutanoate
SMILES: Nc1ccccc1C(=O)CC(=O)C(=O)[O-]
SELFIES: [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)/p-1
Topological polar surface area: 100.0
XLogP: 1.9
The molecule is an organic heterotricyclic compound that is 1H-benzo[g]isochromene-8,9-dione substituted by a hydroxy group at position 10, methoxy groups at positions 1 and 7 and a 4-methylhex-2-en-2-yl group at position 3. Isolated from the stem of the fruiting bodies of the basidiomycete strain Laccaria amethystea, it exhibits inhibitory activity against proteases. It has a role as a metabolite and a protease inhibitor. It is a member of isochromenes, an organic heterotricyclic compound, a member of phenols, a member of orthoquinones, a cyclic acetal and an enol ether.
IUPAC name: 10-hydroxy-1,7-dimethoxy-3-[(E)-4-methylhex-2-en-2-yl]-1H-benzo[g]isochromene-8,9-dione
SMILES: CCC(C)/C=C(\C)C1=Cc2cc3c(c(O)c2C(OC)O1)C(=O)C(=O)C(OC)=C3
SELFIES: [C][C][C][Branch1][C][C][/C][=C][Branch1][C][\C][C][=C][C][=C][C][=C][Branch1][S][C][Branch1][C][O][=C][Ring1][#Branch1][C][Branch1][Ring1][O][C][O][Ring1][=N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][Branch1][Ring1][O][C][=C][Ring1][P]
InChI: InChI=1S/C22H24O6/c1-6-11(2)7-12(3)15-9-14-8-13-10-16(26-4)19(23)21(25)17(13)20(24)18(14)22(27-5)28-15/h7-11,22,24H,6H2,1-5H3/b12-7+
Topological polar surface area: 82.1
XLogP: 4.8
The molecule is the disulfide resulting from oxidative coupling of the thiol groups of two molecules of mycothiol. It derives from a mycothiol.
IUPAC name: (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]amino]-3-oxopropyl]disulfanyl]-N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]propanamide
SMILES: CC(O)=N[C@@H](CSSC[C@H](N=C(C)O)C(O)=N[C@H]1[C@@H](OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=N[C@H]1[C@@H](OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch2][Branch1][=N][C][S][S][C][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][Ring1][#Branch1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][Ring1][#Branch1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][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/C34H58N4O24S2/c1-7(41)35-9(31(57)37-13-17(45)15(43)11(3-39)59-33(13)61-29-25(53)21(49)19(47)22(50)26(29)54)5-63-64-6-10(36-8(2)42)32(58)38-14-18(46)16(44)12(4-40)60-34(14)62-30-27(55)23(51)20(48)24(52)28(30)56/h9-30,33-34,39-40,43-56H,3-6H2,1-2H3,(H,35,41)(H,36,42)(H,37,57)(H,38,58)/t9-,10-,11+,12+,13+,14+,15+,16+,17+,18+,19?,20?,21-,22+,23-,24+,25+,26+,27+,28+,29?,30?,33+,34+/m0/s1
Topological polar surface area: 528.0
XLogP: -11.4
The molecule is a pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, an acetate ester, a cyclic ketone, an ether, an organic heterotricyclic compound and a pseudoguaianolide.
IUPAC name: [(3aS,5R,5aS,6R,8aR,9S,9aR)-6-methoxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] acetate
SMILES: C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@H](OC)CC(=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H]12
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][Branch1][C][C][C@@H1][C@H1][Branch1][Ring1][O][C][C][C][=Branch1][C][=O][C@@][Ring1][Branch2][Branch1][C][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1]
InChI: InChI=1S/C18H24O6/c1-8-6-11-14(9(2)17(21)24-11)16(23-10(3)19)18(4)13(20)7-12(22-5)15(8)18/h8,11-12,14-16H,2,6-7H2,1,3-5H3/t8-,11+,12-,14-,15-,16+,18-/m1/s1
Topological polar surface area: 78.9
XLogP: 1.5