introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a cyclosporin A derivative that is cyclosporin A in which residues 4 and 9 (both N-methylleucine) have undergone oxidation so as to introduce a hydroxy group at position 4 (the carbon bearing the two methyl groups) in each case. It has a role as a drug metabolite. It is a cyclosporin A derivative and a tertiary alcohol. It derives from a cyclosporin A metabolite M1.
IUPAC name: (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-9,24-bis(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,18-bis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(O)=N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)(C)O)C(O)=N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(O)=N[C@@H](C)C(O)=N[C@H](C)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
SELFIES: [C][/C][=C][/C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][=Branch1][=C][C]
InChI: InChI=1S/C62H111N11O14/c1-25-27-28-38(11)50(75)49-54(79)65-41(26-2)56(81)67(18)33-46(74)68(19)44(31-61(14,15)86)53(78)66-47(36(7)8)59(84)69(20)42(29-34(3)4)52(77)63-39(12)51(76)64-40(13)55(80)71(22)45(32-62(16,17)87)58(83)70(21)43(30-35(5)6)57(82)72(23)48(37(9)10)60(85)73(49)24/h25,27,34-45,47-50,75,86-87H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t38-,39+,40-,41+,42+,43+,44+,45+,47+,48+,49+,50-/m1/s1
Topological polar surface area: 319.0
XLogP: 4.7
The molecule is an amino octasaccharide comprising two units, linked (1->2), of an amino tetrasaccharide, each unit consisting of 4-deoxy-4-formamido-beta-D-quinovose residue, two 2-acetamido-2-deoxy-alpha-D-galacturonamide residues and an N-acetyl-beta-D-quinovosamine residue linked in a (1->4), (1->4), (1->3) sequence.
IUPAC name: (2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2S,3R,4R,5R,6S)-3-acetamido-5-[(2S,3R,4R,5R,6S)-3-acetamido-6-carbamoyl-5-[(2S,3R,4S,5S,6R)-5-formamido-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-6-carbamoyl-4-hydroxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-formamido-4-hydroxy-6-methyloxan-2-yl]oxy-6-carbamoyl-4-hydroxyoxan-2-yl]oxy-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-methyloxan-4-yl]oxy-4-hydroxyoxane-2-carboxamide
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@H]2O[C@H](C(=N)O)[C@H](O[C@H]3O[C@H](C(=N)O)[C@H](O[C@@H]4O[C@H](C)[C@@H](N=CO)[C@H](O)[C@H]4O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O[C@H]5O[C@H](C(=N)O)[C@H](O[C@H]6O[C@H](C(=N)O)[C@H](O[C@@H]7O[C@H](C)[C@@H](N=CO)[C@H](O)[C@H]7O)[C@H](O)[C@H]6N=C(C)O)[C@H](O)[C@H]5N=C(C)O)[C@H]4N=C(C)O)[C@H](O)[C@H]3N=C(C)O)[C@H](O)[C@H]2N=C(C)O)[C@H](O)[C@@H](C)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][=N][#Branch1][O][C@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=N][O][C@H1][Branch2][O][#Branch2][O][C@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=N][O][C@H1][Branch2][=Branch2][=N][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][Ring2][N][=C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch2][=Branch1][S][O][C@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=N][O][C@H1][Branch2][Branch1][Ring1][O][C@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=N][O][C@H1][Branch2][Ring1][=Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][Ring2][N][=C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch1][N][=C][Branch1][C][C][O][C@H1][Ring2][Branch1][Ring1][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][=C][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Ring2][#Branch1][=N][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][C@H1][Ring2][Branch2][#Branch2][O]
InChI: InChI=1S/C62H98N12O37/c1-13-23(67-11-75)33(85)39(91)61(98-13)105-44-37(89)27(71-19(7)79)58(110-49(44)53(65)94)103-43-36(88)26(70-18(6)78)57(109-48(43)52(64)93)102-41-30(74-22(10)82)60(100-16(4)32(41)84)107-46-34(86)24(68-12-76)14(2)99-62(46)106-45-38(90)28(72-20(8)80)59(111-50(45)54(66)95)104-42-35(87)25(69-17(5)77)56(108-47(42)51(63)92)101-40-29(73-21(9)81)55(96)97-15(3)31(40)83/h11-16,23-50,55-62,83-91,96H,1-10H3,(H2,63,92)(H2,64,93)(H2,65,94)(H2,66,95)(H,67,75)(H,68,76)(H,69,77)(H,70,78)(H,71,79)(H,72,80)(H,73,81)(H,74,82)/t13-,14-,15-,16-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47+,48+,49+,50+,55-,56+,57+,58+,59+,60+,61+,62+/m1/s1
Topological polar surface area: 746.0
XLogP: -15.6
The molecule is a member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1, 3, 6 and 7, an oxo group at position 9 and prenyl groups at positions 2 and 8. Isolated from the stems of Cratoxylum cochinchinense, it exhibits antitumour activity. It has a role as an antineoplastic agent, a protein kinase inhibitor and a plant metabolite. It is a member of xanthones and a member of phenols.
IUPAC name: 1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
SMILES: CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][Branch1][C][O][C][=C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][=N][C][=Branch1][C][=O][C][Ring2][Ring1][C][=C][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C23H24O6/c1-11(2)5-7-13-15(24)9-18-20(22(13)27)23(28)19-14(8-6-12(3)4)21(26)16(25)10-17(19)29-18/h5-6,9-10,24-27H,7-8H2,1-4H3
Topological polar surface area: 107.0
XLogP: 5.9
The molecule is conjugate base of aspulvinone H arising from selective deprotonation of the butenolide OH group; major species at pH 7.3. It is a conjugate base of an aspulvinone H.
IUPAC name: (2Z)-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]-5-oxofuran-3-olate
SMILES: CC(C)=CCc1cc(/C=C2\OC(=O)C(c3ccc(O)c(CC=C(C)C)c3)=C2O)ccc1[O-]
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][Branch2][Ring2][Branch1][/C][=C][\O][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][N][=C][Ring2][Ring1][C][O][=C][C][=C][Ring2][Ring1][#Branch2][O-1]
InChI: InChI=1S/C27H28O5/c1-16(2)5-8-19-13-18(7-11-22(19)28)14-24-26(30)25(27(31)32-24)21-10-12-23(29)20(15-21)9-6-17(3)4/h5-7,10-15,28-30H,8-9H2,1-4H3/p-1/b24-14-
Topological polar surface area: 89.8
XLogP: 7.1
The molecule is propargyl alcohol in which the methylene hydrogens are substituted by ethyl and 2-chlorovinyl groups. A hypnotic and sedative, it is used for treatment of insomnia in some cases where an intolerance or allergy to more commonly used drugs exists. It has a role as a sedative. It is a tertiary alcohol, an organochlorine compound, an enyne and a terminal acetylenic compound.
IUPAC name: (E)-1-chloro-3-ethylpent-1-en-4-yn-3-ol
SMILES: C#CC(O)(/C=C/Cl)CC
SELFIES: [C][#C][C][Branch1][C][O][Branch1][Ring2][/C][=C][/Cl][C][C]
InChI: InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3/b6-5+
Topological polar surface area: 20.2
XLogP: 1.5
The molecule is a benzoate ester that is methyl 4-hydroxybenzoate bearing a 2-hydroxy-5-(methoxycarbonyl)phenoxy group at position 3. It is isolated from the rhizomes of Imperata cylindrica and has been found to exhibit inhibitory activity against 5-lipoxygenase. It has a role as an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor and a plant metabolite. It is an aromatic ether, a member of phenols, a benzoate ester and a methyl ester.
IUPAC name: methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonylphenoxy)benzoate
SMILES: COC(=O)c1ccc(O)c(Oc2cc(C(=O)OC)ccc2O)c1
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Ring1][O][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Ring1][#Branch2][O][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C16H14O7/c1-21-15(19)9-3-5-11(17)13(7-9)23-14-8-10(16(20)22-2)4-6-12(14)18/h3-8,17-18H,1-2H3
Topological polar surface area: 102.0
XLogP: 2.4
The molecule is a dodecanoate ester resulting from the formal condensation of the carboxy group of dodecanoic acid with the hydroxy group of 6-methylheptan-1-ol. It derives from a 6-methylheptan-1-ol.
IUPAC name: 6-methylheptyl dodecanoate
SMILES: CCCCCCCCCCCC(=O)OCCCCCC(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C20H40O2/c1-4-5-6-7-8-9-10-11-14-17-20(21)22-18-15-12-13-16-19(2)3/h19H,4-18H2,1-3H3
Topological polar surface area: 26.3
XLogP: 8.4
The molecule is a 2-monolysocardiolipin(2-) obtained by deprotonation of the phosphate OH groups of 1,1'-dilinoleoyl-2-oleoyl monolysocardiolipin; major species at pH 7.3. It is a conjugate base of a 1,1'-dilinoleoyl-2-oleoyl monolysocardiolipin.
IUPAC name: [2-hydroxy-3-[[(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-oxidophosphoryl]oxypropyl] [(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
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][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][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][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C]
InChI: InChI=1S/C63H114O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61(66)73-52-58(64)53-75-80(69,70)76-54-59(65)55-77-81(71,72)78-57-60(79-63(68)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-74-62(67)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-30,58-60,64-65H,4-15,18,21-24,31-57H2,1-3H3,(H,69,70)(H,71,72)/p-2/b19-16-,20-17-,28-25-,29-26-,30-27-/t58-,59?,60-/m1/s1
Topological polar surface area: 237.0
XLogP: 17.1
The molecule is an aromatic ketone that is 1-phenylethanone substituted by a hydroxy group at position 4 and a methoxy group at position 3. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug, an antirheumatic drug, a peripheral nervous system drug, an EC 1.6.3.1. [NAD(P)H oxidase (H2O2-forming)] inhibitor and a plant metabolite. It is a member of acetophenones, a methyl ketone and an aromatic ketone.
IUPAC name: 1-(4-hydroxy-3-methoxyphenyl)ethanone
SMILES: COc1cc(C(C)=O)ccc1O
SELFIES: [C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][=C][Ring1][=Branch2][O]
InChI: InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3
Topological polar surface area: 46.5
XLogP: 0.5
The molecule is a trichothecene mycotoxin that is deoxynivalenol acetylated on the oxygen at C-15. A skin and eye irritant, along with its 3-acetyl regioisomer and its parent deoxynivalenol it is considered among the most commonly and widely distributed cereal contaminants. It has a role as an epitope and a mycotoxin. It derives from a deoxynivalenol.
IUPAC name: [(1R,2R,3S,7R,9R,10R,12R)-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
SMILES: CC(=O)OC[C@]12[C@H](O)C(=O)C(C)=C[C@H]1O[C@@H]1[C@H](O)C[C@@]2(C)[C@@]12CO2
SELFIES: [C][C][=Branch1][C][=O][O][C][C@][C@H1][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][C][=C][C@H1][Ring1][=Branch2][O][C@@H1][C@H1][Branch1][C][O][C][C@@][Ring1][#C][Branch1][C][C][C@@][Ring1][#Branch1][C][O][Ring1][Ring1]
InChI: InChI=1S/C17H22O7/c1-8-4-11-16(6-22-9(2)18,13(21)12(8)20)15(3)5-10(19)14(24-11)17(15)7-23-17/h4,10-11,13-14,19,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17-/m1/s1
Topological polar surface area: 106.0
XLogP: -0.7
The molecule is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of myricetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside]. The major species at pH 7.3. It is a conjugate base of a myricetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside].
IUPAC name: 4-[3-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,7-dihydroxy-4-oxochromen-2-yl]-2,6-dihydroxyphenolate
SMILES: C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc([O-])cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring2][N][O][C][=C][Branch2][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][O][C][=C][C][Branch1][C][O-1][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring2][Ring1][Branch1][=O][C@H1][Branch2][Ring2][O][O][C@@H1][O][C@H1][Branch2][Ring1][#Branch1][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][=Branch1][O]
InChI: InChI=1S/C36H36O20/c1-12-25(44)30(49)34(56-35-31(50)29(48)27(46)22(54-35)11-51-23(43)5-3-13-2-4-16(38)17(39)6-13)36(52-12)55-33-28(47)24-18(40)9-15(37)10-21(24)53-32(33)14-7-19(41)26(45)20(42)8-14/h2-10,12,22,25,27,29-31,34-42,44-46,48-50H,11H2,1H3/p-1/b5-3+/t12-,22+,25-,27+,29-,30+,31+,34+,35-,36-/m0/s1
Topological polar surface area: 335.0
XLogP: 1.0
The molecule is a glycosylfructose that is D-fructofuranose attached to a alpha-D-glucopyranosyl unit at position 6 via a glycosidic linkage. It is found in honey and sugarcane. It has a role as a sweetening agent, an animal metabolite and a plant metabolite.
IUPAC name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][C][C@H1][O][C][Branch1][C][O][Branch1][Ring1][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][Ring2][O]
InChI: InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1
Topological polar surface area: 190.0
XLogP: -4.3
The molecule is a twelve-membered cyclodepsipeptide composed of three repeating D-alpha-hydroxyisovaleryl-D-valyl-L-lactoyl-L-valyl units joined in sequence. An antibiotic found in several Streptomyces strains. It has a role as an antiviral agent, an antimicrobial agent, a potassium ionophore and a bacterial metabolite. It is a cyclodepsipeptide and a macrocycle.
IUPAC name: (3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-6,18,30-trimethyl-3,9,12,15,21,24,27,33,36-nona(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
SMILES: CC(C)[C@@H]1N=C(O)[C@H](C)OC(=O)[C@@H](C(C)C)N=C(O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)N=C(O)[C@H](C)OC(=O)[C@@H](C(C)C)N=C(O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)N=C(O)[C@H](C)OC(=O)[C@@H](C(C)C)N=C(O)[C@@H](C(C)C)OC1=O
SELFIES: [C][C][Branch1][C][C][C@@H1][N][=C][Branch1][C][O][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][O][C][Ring2][=Branch1][#Branch2][=O]
InChI: InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m0/s1
Topological polar surface area: 332.0
XLogP: 9.1
The molecule is a 3-(3-sulfooxyphenyl)propanoic acid anion obtained by deprotonation of the carboxy and sulfo groups of 3-(3-sulfooxyphenyl)propanoic acid. It is a 3-(3-sulfooxyphenyl)propanoic acid anion, a monocarboxylic acid anion and a phenyl sulfate oxoanion. It is a conjugate base of a 3-(3-sulfooxyphenyl)propanoic acid.
IUPAC name: 3-(3-sulfonatooxyphenyl)propanoate
SMILES: O=C([O-])CCc1cccc(OS(=O)(=O)[O-])c1
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][=C][C][=C][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][O]
InChI: InChI=1S/C9H10O6S/c10-9(11)5-4-7-2-1-3-8(6-7)15-16(12,13)14/h1-3,6H,4-5H2,(H,10,11)(H,12,13,14)/p-2
Topological polar surface area: 115.0
XLogP: 1.3
The molecule is a monoterpenoid with an epoxy-bridged bicyclic dicarboxylic acid structure, which acts as an inhibitor of protein phosphatases 1 and 2A. It has a role as an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor, a hepatotoxic agent and an apoptosis inducer. It is a monoterpenoid, a dicarboxylic acid, a bridged compound and an oxabicycloalkane. It derives from a cantharidin.
IUPAC name: (1R,2S,3R,4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILES: C[C@]1(C(=O)O)[C@@H]2CC[C@@H](O2)[C@@]1(C)C(=O)O
SELFIES: [C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][C][C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][C@@][Ring1][#Branch2][Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H14O5/c1-9(7(11)12)5-3-4-6(15-5)10(9,2)8(13)14/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t5-,6+,9+,10-
Topological polar surface area: 83.8
XLogP: 0.3
The molecule is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and a 6-carboxy-1-phenylhex-1-en-3-yl group at position 6. It has a role as a plant metabolite. It is a dihydroxyflavanone and a monocarboxylic acid.
IUPAC name: (E)-5-(5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-6-yl)-7-phenylhept-6-enoic acid
SMILES: O=C(O)CCCC(/C=C/c1ccccc1)c1c(O)cc2c(c1O)C(=O)CC(c1ccccc1)O2
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#C]
InChI: InChI=1S/C28H26O6/c29-21-17-24-27(22(30)16-23(34-24)19-10-5-2-6-11-19)28(33)26(21)20(12-7-13-25(31)32)15-14-18-8-3-1-4-9-18/h1-6,8-11,14-15,17,20,23,29,33H,7,12-13,16H2,(H,31,32)/b15-14+
Topological polar surface area: 104.0
XLogP: 5.5
The molecule is a thiourea resulting from the formal condensation of the secondary amino group of 1-methylpiperazine and the primary amino group of N-(4-nitrophenyl)benzene-1,4-diamine with carbonothioic O,O-acid. It has a role as an antinematodal drug. It is a C-nitro compound, a N-methylpiperazine, a member of thioureas and a secondary amino compound. It derives from a diphenylamine.
IUPAC name: 4-methyl-N-[4-(4-nitroanilino)phenyl]piperazine-1-carbothioamide
SMILES: CN1CCN(C(=S)Nc2ccc(Nc3ccc([N+](=O)[O-])cc3)cc2)CC1
SELFIES: [C][N][C][C][N][Branch2][Ring1][S][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][P][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring1][S][C][C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C18H21N5O2S/c1-21-10-12-22(13-11-21)18(26)20-16-4-2-14(3-5-16)19-15-6-8-17(9-7-15)23(24)25/h2-9,19H,10-13H2,1H3,(H,20,26)
Topological polar surface area: 108.0
XLogP: 2.9
The molecule is a branched amino tetrasaccharide comprised of a trisaccharide chain of N-acetyl-alpha-neuraminic acid, 6-O-sulfo-beta-D-glactose and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->4), to the GlcNAC residue of which is also linked (1->3) an alpha-L-fucose residue. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][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][Branch2][=Branch1][=Branch1][O][C@@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][=Branch2][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@H1][Ring2][Ring2][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Branch1][#Branch1][O]
InChI: InChI=1S/C31H52N2O26S/c1-8-17(40)20(43)21(44)28(53-8)57-25-16(33-10(3)37)27(46)54-13(6-35)23(25)56-29-22(45)26(19(42)14(55-29)7-52-60(49,50)51)59-31(30(47)48)4-11(38)15(32-9(2)36)24(58-31)18(41)12(39)5-34/h8,11-29,34-35,38-46H,4-7H2,1-3H3,(H,32,36)(H,33,37)(H,47,48)(H,49,50,51)/t8-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20+,21-,22+,23+,24+,25+,26-,27+,28-,29-,31-/m0/s1
Topological polar surface area: 455.0
XLogP: -9.2
The molecule is 1,2-diacyl-sn-glycerol in which both the 1- and 2-acyl groups are specified as octanoyl. Formula C19H36O5. It is a 1,2-diacyl-sn-glycerol and a dioctanoylglycerol. It is an enantiomer of a 2,3-dioctanoyl-sn-glycerol.
IUPAC name: [(2S)-3-hydroxy-2-octanoyloxypropyl] octanoate
SMILES: CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][Ring1][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C]
InChI: InChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3/t17-/m0/s1
Topological polar surface area: 72.8
XLogP: 5.4
The molecule is a dicarboxylic acid that is malonic acid substituted by a hydroxy group at position 2. It has a role as a plant metabolite. It derives from a malonic acid. It is a conjugate acid of a hydroxymalonate(1-) and a hydroxymalonate.
IUPAC name: 2-hydroxypropanedioic acid
SMILES: O=C(O)C(O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)
Topological polar surface area: 94.8
XLogP: -1.1