introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a branched amino octasaccharide comprising two beta-D-galactosyl-(1->4)-[beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosamine tetrasaccharide units connected via a (1->3) linkage. It is a glucosamine oligosaccharide and an amino octasaccharide.
IUPAC name: N-[(2R,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4N=C(C)O)[C@H]3O)[C@H](O)[C@H]2O)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch2][#Branch2][Ring1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch2][=N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][#Branch1][Branch2][O][C@@H1][O][C@H1][Branch2][Ring2][O][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][O][N][=C][Branch1][C][C][O][C@H1][Ring2][Branch1][=Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][Ring2][O][O][C@H1][Ring2][#Branch1][#Branch2][O]
InChI: InChI=1S/C52H88N2O41/c1-11(61)53-21-27(67)42(93-50-35(75)30(70)24(64)14(4-56)85-50)19(83-45(21)80)9-81-47-38(78)33(73)41(18(8-60)89-47)92-52-39(79)44(26(66)16(6-58)87-52)95-46-22(54-12(2)62)28(68)43(94-51-36(76)31(71)25(65)15(5-57)86-51)20(90-46)10-82-48-37(77)32(72)40(17(7-59)88-48)91-49-34(74)29(69)23(63)13(3-55)84-49/h13-52,55-60,63-80H,3-10H2,1-2H3,(H,53,61)(H,54,62)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,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+,51+,52+/m1/s1
Topological polar surface area: 682.0
XLogP: -16.0
The molecule is a 3beta-sterol that is 5alpha-ergosta-7,24(28)-diene which is substituted at the 3beta and 4alpha positions by hydroxy and formyl groups, respectively. It is a 3beta-hydroxy steroid, a Delta(7)-sterol, a member of phytosterols and a 4alpha-formyl steroid. It derives from a 4alpha-hydroxymethyl-5alpha-ergosta-7,24(28)-dien-3beta-ol. It derives from a hydride of an ergostane.
IUPAC name: (3S,4S,5S,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carbaldehyde
SMILES: C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C=O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
SELFIES: [C][=C][Branch2][Ring2][=N][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][C][C@H1][C@H1][Branch1][Ring1][C][=O][C@@H1][Branch1][C][O][C][C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C29H46O2/c1-18(2)19(3)7-8-20(4)23-11-12-24-21-9-10-25-22(17-30)27(31)14-16-29(25,6)26(21)13-15-28(23,24)5/h9,17-18,20,22-27,31H,3,7-8,10-16H2,1-2,4-6H3/t20-,22+,23-,24+,25+,26+,27+,28-,29+/m1/s1
Topological polar surface area: 37.3
XLogP: 8.0
The molecule is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with no hydroxylation of the C24 very-long-chain fatty acid. It derives from a Man-1-2-Ins-1-P-Cer(t20:0/24:0).
IUPAC name: [(2R,3S,4S,5S)-6-[(1R,2R,3R,4R,5R,6S)-2-[[(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)icosoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(=O)(O)OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC
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][Branch1][C][O][=N][C@@H1][Branch2][#Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][O][C@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][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][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch2][O][C@H1][Branch1][C][O][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C62H121NO25P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-45(65)63-42(46(66)43(64)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2)40-83-89(79,80)88-61-57(77)53(73)52(72)56(76)60(61)86-62-58(78)48(68)47(67)44(85-62)41-84-90(81,82)87-59-54(74)50(70)49(69)51(71)55(59)75/h42-44,46-62,64,66-78H,3-41H2,1-2H3,(H,63,65)(H,79,80)(H,81,82)/t42-,43?,44+,46-,47+,48-,49?,50-,51+,52+,53+,54+,55+,56-,57+,58-,59?,60+,61+,62?/m0/s1
Topological polar surface area: 442.0
XLogP: 7.9
The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (10Z,13Z,16Z,19Z)-3-oxodocosatetraenoyl-CoA. It is a conjugate base of a (10Z,13Z,16Z,19Z)-3-oxodocosatetraenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(10Z,13Z,16Z,19Z)-3-oxodocosa-10,13,16,19-tetraenoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)CC(=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][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/C43H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,14-15,29-30,32,36-38,42,54-55H,4,7,10,13,16-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/b6-5-,9-8-,12-11-,15-14-/t32-,36-,37-,38+,42-/m1/s1
Topological polar surface area: 417.0
XLogP: 0.4
The molecule is an alkene that is tridecane carrying a double bond at position 2. It has a role as a metabolite.
IUPAC name: (E)-tridec-2-ene
SMILES: C/C=C/CCCCCCCCCC
SELFIES: [C][/C][=C][/C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C13H26/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,5H,4,6-13H2,1-2H3/b5-3+
Topological polar surface area: 0.0
XLogP: 7.0
The molecule is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-serine. The major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a N-(fatty acyl)-L-alpha-amino acid anion. It is a conjugate base of a N-oleoyl-L-serine.
IUPAC name: (2S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]propanoate
SMILES: CCCCCCCC/C=C\CCCCCCCC([O-])=N[C@@H](CO)C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)22-19(18-23)21(25)26/h9-10,19,23H,2-8,11-18H2,1H3,(H,22,24)(H,25,26)/p-1/b10-9-/t19-/m0/s1
Topological polar surface area: 89.5
XLogP: 6.6
The molecule is a glycosyl glycoside consisting of alpha-D-glucosamine and alpha-D-galactopyranose residues joined by a (1->1) glycosidic bond. It is a glycosyl glycoside derivative and a primary amino compound. It derives from an alpha-D-glucosamine and an alpha-D-galactose.
IUPAC name: (2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: N[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [N][C@H1][C@@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C12H23NO10/c13-5-8(18)6(16)3(1-14)21-11(5)23-12-10(20)9(19)7(17)4(2-15)22-12/h3-12,14-20H,1-2,13H2/t3-,4-,5-,6-,7+,8-,9+,10-,11-,12-/m1/s1
Topological polar surface area: 195.0
XLogP: -4.4
The molecule is a glycopeptide that consists of glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified IlePsi(CH2CH2)Ala group attached to the amino terminus.
IUPAC name: (4S)-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-[[(2S,5R)-6-amino-2-[[(2S)-2-[[2-[[(2R,5R,6S)-5-amino-2,6-dimethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-oxopentanoic acid
SMILES: CC[C@H](C)[C@H](N)CC[C@@H](C)C(O)=NCC(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CCC(=N)O)C(O)=NCC(=O)N1CCC[C@H]1C(O)=N[C@@H](CCCCN)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@H](C(=O)O)[C@@H](C)O
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][N][C][C][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][N][C][C][C@H1][Branch1][Ring1][C][N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][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][=N][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C][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][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O]
InChI: InChI=1S/C69H112N16O26/c1-5-35(2)40(72)18-16-36(3)60(100)74-30-52(91)80-46(28-38-12-7-6-8-13-38)66(106)82-42(19-17-39(29-71)110-69-59(99)58(98)57(97)48(34-86)111-69)62(102)76-32-50(89)78-44(21-24-54(93)94)64(104)81-43(20-23-49(73)88)63(103)77-33-53(92)85-27-11-15-47(85)67(107)83-41(14-9-10-26-70)61(101)75-31-51(90)79-45(22-25-55(95)96)65(105)84-56(37(4)87)68(108)109/h6-8,12-13,35-37,39-48,56-59,69,86-87,97-99H,5,9-11,14-34,70-72H2,1-4H3,(H2,73,88)(H,74,100)(H,75,101)(H,76,102)(H,77,103)(H,78,89)(H,79,90)(H,80,91)(H,81,104)(H,82,106)(H,83,107)(H,84,105)(H,93,94)(H,95,96)(H,108,109)/t35-,36+,37+,39+,40+,41-,42-,43-,44-,45-,46-,47-,48+,56-,57-,58-,59+,69+/m0/s1
Topological polar surface area: 693.0
XLogP: -13.6
The molecule is a polyunsaturated fatty acid that consists of 4Z,6E,10Z-hexadecatrienoic acid bearing an additional 8R-hydroxy substituent. It has a role as a metabolite. It is a hydroxy polyunsaturated fatty acid and a long-chain fatty acid.
IUPAC name: (4Z,6E,8R,10Z)-8-hydroxyhexadeca-4,6,10-trienoic acid
SMILES: CCCCC/C=C\C[C@@H](O)/C=C/C=C\CCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][C@@H1][Branch1][C][O][/C][=C][/C][=C][\C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H26O3/c1-2-3-4-5-6-9-12-15(17)13-10-7-8-11-14-16(18)19/h6-10,13,15,17H,2-5,11-12,14H2,1H3,(H,18,19)/b8-7-,9-6-,13-10+/t15-/m1/s1
Topological polar surface area: 57.5
XLogP: 3.9
The molecule is a 4,5-dihydropyrazole having p-sulfophenyl-, carboxy-, amino- and oxo substituents at the 1-, 3-, 4- and 5-positions respectively. It is a member of pyrazoles, a monocarboxylic acid, a sulfonic acid and an amino acid. It derives from an antipyrine.
IUPAC name: 4-amino-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
SMILES: NC1C(=O)N(c2ccc(S(=O)(=O)O)cc2)N=C1C(=O)O
SELFIES: [N][C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][N][=C][Ring1][S][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H9N3O6S/c11-7-8(10(15)16)12-13(9(7)14)5-1-3-6(4-2-5)20(17,18)19/h1-4,7H,11H2,(H,15,16)(H,17,18,19)
Topological polar surface area: 159.0
XLogP: -2.9
The molecule is a carboxylic ester obtained by formal condensation between the carboxy group of (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid and the hydroxy group of (4S)-4-hydroxy-3-methyl-2-(prop-2-yn-1-yl)cyclopent-2-en-1-one. It has a role as a pyrethroid ester insecticide and an agrochemical. It is an organochlorine compound, an enone, a terminal acetylenic compound, a cyclic ketone and a cyclopropanecarboxylate ester.
IUPAC name: [(1S)-2-methyl-4-oxo-3-prop-2-ynylcyclopent-2-en-1-yl] (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILES: C#CCC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](C=C(Cl)Cl)C2(C)C)CC1=O
SELFIES: [C][#C][C][C][=C][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C@@H1][C@@H1][Branch1][#Branch1][C][=C][Branch1][C][Cl][Cl][C][Ring1][#Branch1][Branch1][C][C][C][C][C][Ring2][Ring1][C][=O]
InChI: InChI=1S/C17H18Cl2O3/c1-5-6-10-9(2)13(8-12(10)20)22-16(21)15-11(7-14(18)19)17(15,3)4/h1,7,11,13,15H,6,8H2,2-4H3/t11-,13+,15+/m1/s1
Topological polar surface area: 43.4
XLogP: 4.5
The molecule is the dihydrochloride salt of tilorone. It is used as an antiviral drug to treat influenza, herpes infection, viral hepatitis, acute respiratory viral infections and SARS. It has a role as an anti-inflammatory agent, an antineoplastic agent, an interferon inducer, a nicotinic acetylcholine receptor agonist and an antiviral drug. It contains a tilorone(2+).
IUPAC name: 2,7-bis[2-(diethylamino)ethoxy]fluoren-9-one;dihydrochloride
SMILES: CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2.Cl.Cl
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][O][O][C][C][N][Branch1][Ring1][C][C][C][C][=C][C][=C][Ring1][=C][Ring2][Ring1][Ring1].[Cl].[Cl]
InChI: InChI=1S/C25H34N2O3.2ClH/c1-5-26(6-2)13-15-29-19-9-11-21-22-12-10-20(30-16-14-27(7-3)8-4)18-24(22)25(28)23(21)17-19;;/h9-12,17-18H,5-8,13-16H2,1-4H3;2*1H
Topological polar surface area: 42.0
The molecule is the L-enantiomer of gulonate. It has a role as a human metabolite and a mammalian metabolite. It is a conjugate base of a L-gulonic acid.
IUPAC name: (2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoate
SMILES: O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
SELFIES: [O][=C][Branch1][C][O-1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4-,5-/m0/s1
Topological polar surface area: 141.0
XLogP: -2.7
The molecule is a 5-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy group of any diastereomer of 4,5-didehydrojasmonic acid; major species at pH 7.3.
IUPAC name: 2-[4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
SMILES: CC/C=C\CC1C(=O)C=CC1CC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][C][C][=Branch1][C][=O][C][=C][C][Ring1][=Branch1][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C12H16O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,6-7,9-10H,2,5,8H2,1H3,(H,14,15)/p-1/b4-3-
Topological polar surface area: 57.2
XLogP: 2.3
The molecule is a member of the class of chalcones that consists of trans-chalcone substituted by hydroxy group at positions 2' and methoxy groups at positions 4' and 6'. Isolated from Piper methysticum and Piper rusbyi, it exhibits antileishmanial, anti-inflammatory and antineoplastic activities. It has a role as a metabolite, an antileishmanial agent, an anti-inflammatory agent, an apoptosis inducer and an antineoplastic agent. It is a member of chalcones, a dimethoxybenzene and a member of phenols. It derives from a trans-chalcone.
IUPAC name: (E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one
SMILES: COc1cc(O)c(C(=O)/C=C/c2ccccc2)c(OC)c1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][Branch1][#C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C17H16O4/c1-20-13-10-15(19)17(16(11-13)21-2)14(18)9-8-12-6-4-3-5-7-12/h3-11,19H,1-2H3/b9-8+
Topological polar surface area: 55.8
XLogP: 3.8
The molecule is a cyclohexadienediol that is cyclohexa-2,5-diene-1,4-diol in which positions 2 and 5 are substituted by chlorines. It has a role as a bacterial xenobiotic metabolite. It is an organochlorine compound, an organic hydroxy compound and a cyclohexadienediol.
IUPAC name: 2,5-dichlorocyclohexa-2,5-diene-1,4-diol
SMILES: OC1C=C(Cl)C(O)C=C1Cl
SELFIES: [O][C][C][=C][Branch1][C][Cl][C][Branch1][C][O][C][=C][Ring1][Branch2][Cl]
InChI: InChI=1S/C6H6Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,5-6,9-10H
Topological polar surface area: 40.5
XLogP: 0.6
The molecule is a monocarboxylic acid amide and a member of (trifluoromethyl)benzenes. It has a role as an androgen antagonist and an antineoplastic agent.
IUPAC name: 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILES: CC(C)C(O)=Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
SELFIES: [C][C][Branch1][C][C][C][Branch1][C][O][=N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N]
InChI: InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)
Topological polar surface area: 74.9
XLogP: 3.3
The molecule is a member of the class of naphthaldehydes that is naphthalene-1-carbaldehyde substituted by a hydroxy group at position 2. Active core of sirtinol (CHEBI:73158). It is a member of naphthaldehydes and a member of naphthols.
IUPAC name: 2-hydroxynaphthalene-1-carbaldehyde
SMILES: O=Cc1c(O)ccc2ccccc12
SELFIES: [O][=C][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1]
InChI: InChI=1S/C11H8O2/c12-7-10-9-4-2-1-3-8(9)5-6-11(10)13/h1-7,13H
Topological polar surface area: 37.3
XLogP: 2.8
The molecule is a quercetin O-glucoside in which quercetin is attached to a alpha-L-arabinofuranosyl group at position 3 via a glycosidic linkage while the hydroxy group at position 5 is replaced by a galloyl group. Isolated from the young leaves of Calycolpus warscewiczianus, it exhibits activity against a chloroquine-resistant strain of Plasmodium falciparum. It has a role as a metabolite and an antiplasmodial drug. It is a glycosyloxyflavone, a trihydroxyflavone, an alpha-L-arabinofuranoside and a monosaccharide derivative. It derives from a gallic acid.
IUPAC name: 3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-(3,4,5-trihydroxybenzoyl)chromen-4-one
SMILES: O=C(c1cc(O)c(O)c(O)c1)c1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)c(=O)c12
SELFIES: [O][=C][Branch2][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C][=C][C][Branch1][C][O][=C][C][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][Branch1][P][O][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=Branch1][C][=O][C][Ring2][Ring1][=C][=Ring2][Ring1][=Branch2]
InChI: InChI=1S/C27H22O14/c28-8-18-22(36)24(38)27(40-18)41-26-23(37)19-12(20(34)10-4-15(32)21(35)16(33)5-10)6-11(29)7-17(19)39-25(26)9-1-2-13(30)14(31)3-9/h1-7,18,22,24,27-33,35-36,38H,8H2/t18-,22-,24+,27-/m0/s1
Topological polar surface area: 244.0
XLogP: 1.1
The molecule is a cyclic hydroxamic acid secreted by Mycobacterium tuberculosis which is lipid-soluble and acts as a siderophore. It has a role as a siderophore. It is a member of 1,3-oxazoles, a lactam, a carboxylic ester and a cyclic hydroxamic acid.
IUPAC name: [(2R)-4-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-4-oxobutan-2-yl] (2S)-6-[hydroxy(icosanoyl)amino]-2-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)N(O)CCCC[C@H](N=C(O)[C@@H]1COC(c2ccccc2O)=N1)C(=O)O[C@H](C)CC(O)=N[C@H]1CCCCN(O)C1=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][N][Branch1][C][O][C][C][C][C][C@H1][Branch2][Ring1][Branch2][N][=C][Branch1][C][O][C@@H1][C][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=N][Ring1][N][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][C][Branch1][C][O][=N][C@H1][C][C][C][C][N][Branch1][C][O][C][Ring1][Branch2][=O]
InChI: InChI=1S/C46H75N5O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-42(54)50(58)31-24-23-28-38(48-43(55)39-34-60-44(49-39)36-26-20-21-29-40(36)52)46(57)61-35(2)33-41(53)47-37-27-22-25-32-51(59)45(37)56/h20-21,26,29,35,37-39,52,58-59H,3-19,22-25,27-28,30-34H2,1-2H3,(H,47,53)(H,48,55)/t35-,37+,38+,39+/m1/s1
Topological polar surface area: 207.0
XLogP: 9.8
The molecule is an amino disaccharide consisting of 2-amino-2-deoxy-beta-D-glucopyranose and 2-amino-2-deoxy-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It is an aminoglycoside, an amino disaccharide and a primary amino compound. It derives from a 2-amino-2-deoxy-D-glucopyranose and an octadeca-9,11-dienoate.
IUPAC name: (3R,4R,5S,6R)-3-amino-6-[[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,4,5-triol
SMILES: N[C@H]1[C@H](OC[C@H]2OC(O)[C@H](N)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [N][C@H1][C@H1][Branch2][Ring1][Branch1][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][C][N][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/C12H24N2O9/c13-5-9(18)8(17)4(22-11(5)20)2-21-12-6(14)10(19)7(16)3(1-15)23-12/h3-12,15-20H,1-2,13-14H2/t3-,4-,5-,6-,7-,8-,9-,10-,11?,12-/m1/s1
Topological polar surface area: 201.0
XLogP: -5.2
The molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of O-acetyl-L-serine; major species at pH 7.3. It is a tautomer of an O-acetyl-L-serine.
IUPAC name: (2S)-3-acetyloxy-2-azaniumylpropanoate
SMILES: CC(=O)OC[C@H](N)C(=O)O
SELFIES: [C][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1
Topological polar surface area: 94.1
XLogP: -2.8