introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an acyl-CoA oxoanion that is the pentaanion of succinyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a succinyl-CoA.
IUPAC name: 4-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutanoate
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)CCC(=O)[O-]
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][=Branch1][C][=O][O-1]
InChI: InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t13-,18-,19-,20+,24-/m1/s1
Topological polar surface area: 440.0
XLogP: -5.9
The molecule is a 3-acyl-sn-glycerol that has octadecanoyl (stearoyl) as the 3-acyl group. It is a 1-monostearoylglycerol and a 3-acyl-sn-glycerol. It is an enantiomer of a 1-stearoyl-sn-glycerol.
IUPAC name: [(2R)-2,3-dihydroxypropyl] octadecanoate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO
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]
InChI: InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3/t20-/m1/s1
Topological polar surface area: 66.8
XLogP: 7.4
The molecule is a hydroxy monocarboxylic acid. It has a role as a member of jasmonates. It derives from a jasmonic acid.
IUPAC name: 2-[(1R,2S,3S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid
SMILES: CC/C=C\C[C@H]1[C@@H](CC(=O)O)CC[C@@H]1O
SELFIES: [C][C][/C][=C][\C][C@H1][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-11,13H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10+,11+/m1/s1
Topological polar surface area: 57.5
XLogP: 1.9
The molecule is the anion of (6S)-6-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide arising from deprotonation of both OH groups of the diphosphate moiety. It is a conjugate base of a (S)-NADHX. It is a conjugate acid of a (S)-NADHX(2-).
IUPAC name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-[(2S)-5-carbamoyl-2-hydroxy-1,2,3,4-tetrahydropyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILES: N=C([O-])C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@@H](O)CC1
SELFIES: [N][=C][Branch1][C][O-1][C][=C][N][Branch2][Branch1][S][C@@H1][O][C@H1][Branch2][Ring2][P][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][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][C][O][C@@H1][Branch1][C][O][C][C][Ring2][Ring2][#Branch2]
InChI: InChI=1S/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/p-1/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1
Topological polar surface area: 345.0
XLogP: -6.5
The molecule is a straight-chain, fourteen-carbon, long-chain saturated fatty acid mostly found in milk fat. It has a role as a human metabolite, an EC 3.1.1.1 (carboxylesterase) inhibitor, a Daphnia magna metabolite and an algal metabolite. It is a long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a tetradecanoate.
IUPAC name: tetradecanoic acid
SMILES: CCCCCCCCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)
Topological polar surface area: 37.3
XLogP: 5.3
The molecule is a glycosyloxyflavone that is myricetin in which the hydroxy groups at the 3 and 4' positions have been glycosylated by an alpha-L-rhamnopyranosyl-(1->2)-6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl group and a 4-O-(alpha-L-rhamnopyranosyl)-beta-D-xylopyranose group, respectively. It derives from a myricetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](1-). It is a conjugate acid of a montbretin A(1-).
IUPAC name: [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[2-[4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyphenyl]-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](Oc4c(-c5cc(O)c(O[C@@H]6OC[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)c(O)c5)oc5cc(O)cc(O)c5c4=O)O[C@@H](C)[C@H](O)[C@H]3O)O[C@H](COC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][#Branch2][#C][O][C@H1][C@H1][Branch2][Branch2][Branch1][O][C@H1][C@H1][Branch2][=Branch1][P][O][C][=C][Branch2][Branch1][#Branch1][C][=C][C][Branch1][C][O][=C][Branch2][Ring2][Branch1][O][C@@H1][O][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][C][O][C@H1][Ring2][Ring1][C][O][C][Branch1][C][O][=C][Ring2][Ring1][N][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring2][Ring2][Branch2][=O][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][C][O][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][Ring2][=Branch1][=Branch2][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][#Branch1][Ring1][O]
InChI: InChI=1S/C53H64O32/c1-15-31(61)37(67)42(72)50(76-15)80-28-14-75-49(41(71)35(28)65)82-45-24(58)9-19(10-25(45)59)44-46(36(66)30-23(57)11-20(54)12-26(30)79-44)83-52-47(39(69)33(63)17(3)78-52)85-53-48(84-51-43(73)38(68)32(62)16(2)77-51)40(70)34(64)27(81-53)13-74-29(60)7-5-18-4-6-21(55)22(56)8-18/h4-12,15-17,27-28,31-35,37-43,47-59,61-65,67-73H,13-14H2,1-3H3/b7-5+/t15-,16-,17-,27+,28+,31-,32-,33-,34+,35-,37+,38+,39+,40-,41+,42+,43+,47+,48+,49-,50-,51-,52-,53-/m0/s1
Topological polar surface area: 509.0
XLogP: -3.6
The molecule is an ammonium ion resulting from the protonation of the piperidine nitrogen of raloxifene. The major species at pH 7.3. It is a conjugate acid of a raloxifene.
IUPAC name: [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]methanone
SMILES: O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
SELFIES: [O][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][O][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][P][Ring1][#Branch1]
InChI: InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2/p+1
Topological polar surface area: 99.4
XLogP: 6.1
The molecule is a 3-hydroxy fatty acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxypentanoic acid. It is a short-chain fatty acyl-CoA and a 3-hydroxy fatty acyl-CoA. It derives from a (R)-3-hydroxypentanoic acid. It is a conjugate acid of a (R)-3-hydroxypentanoyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (3R)-3-hydroxypentanethioate
SMILES: CC[C@@H](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@@H1][Branch1][C][O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C26H44N7O18P3S/c1-4-14(34)9-17(36)55-8-7-28-16(35)5-6-29-24(39)21(38)26(2,3)11-48-54(45,46)51-53(43,44)47-10-15-20(50-52(40,41)42)19(37)25(49-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,34,37-38H,4-11H2,1-3H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t14-,15-,19-,20-,21+,25-/m1/s1
Topological polar surface area: 409.0
XLogP: -5.4
The molecule is a 19-membered cyclodepsipeptide isolated from Floridian marine cyanobacterium Lyngbya sp. It exhibits inhibitory activity towards the enzymes elastase and chymotrypsin. It has a role as a metabolite, a serine protease inhibitor and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a cyclodepsipeptide and a macrocycle.
IUPAC name: (2S)-1-acetyl-N-[(2S,3R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILES: CC(=O)N1CCC[C@H]1C(O)=N[C@H](C(O)=N[C@@H]1C(O)=N[C@@H](CC(C)C)C(O)=N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(O)=N[C@@H](C(C)C)C(=O)O[C@@H]1C)[C@@H](C)O
SELFIES: [C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@H1][Branch2][Branch2][C][C][Branch1][C][O][=N][C@@H1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@H1][C][C][C@@H1][Branch1][C][O][N][Branch1][Branch1][C][Ring1][#Branch1][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C@@H1][Ring2][Branch1][Ring2][C][C@@H1][Branch1][C][C][O]
InChI: InChI=1S/C50H70N8O13/c1-26(2)23-35-43(63)51-34-20-21-39(62)58(48(34)68)38(25-31-13-10-9-11-14-31)49(69)56(8)37(24-32-16-18-33(61)19-17-32)45(65)53-40(27(3)4)50(70)71-29(6)42(47(67)52-35)55-46(66)41(28(5)59)54-44(64)36-15-12-22-57(36)30(7)60/h9-11,13-14,16-19,26-29,34-42,59,61-62H,12,15,20-25H2,1-8H3,(H,51,63)(H,52,67)(H,53,65)(H,54,64)(H,55,66)/t28-,29-,34+,35+,36+,37+,38+,39-,40+,41+,42+/m1/s1
Topological polar surface area: 293.0
XLogP: 3.2
The molecule is a rebaudioside that is stevioside in which the hydroxy group at position 2 of the glucosyl ester moiety has been converted into the corresponding beta-D-glucoside. It is a tetracyclic diterpenoid, a rebaudioside and a sophoroside. It derives from a stevioside.
IUPAC name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILES: C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3
SELFIES: [C][=C][C][C@@][C][C][C@H1][C@@][Branch1][C][C][Branch2][Branch1][Branch1][C][C][C][C@@][Ring1][#Branch1][Branch1][C][C][C][=Branch1][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@@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][Ring2][Ring2][Branch1][C][C][C@][Ring2][Ring2][#Branch2][Branch2][Ring2][Branch2][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][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][Ring2][Branch1][S]
InChI: InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-34(30(55)26(51)20(14-47)62-38)64-36-32(57)28(53)24(49)18(12-45)60-36)23(43)6-10-44(17,16-43)67-39-35(31(56)27(52)21(15-48)63-39)65-37-33(58)29(54)25(50)19(13-46)61-37/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31+,32-,33-,34-,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1
Topological polar surface area: 374.0
XLogP: -2.8
The molecule is an ergostanoid that is ergosta-4,6,8(14),22-tetraene substituted by hydroxy groups at positions 9 and 11 and an oxo group at position 3. Isolated from a myxobacterial strain Sorangiineae, it exhibits activity against colon adinocarcinoma cells. It has a role as a metabolite and an antineoplastic agent. It is a 9-hydroxy steroid, an 11alpha-hydroxy steroid, an ergostanoid and a 3-oxo-Delta(4) steroid.
IUPAC name: (9S,10S,11R,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-9,11-dihydroxy-10,13-dimethyl-2,11,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES: CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@@]3(O)[C@H](O)C[C@@]21C
SELFIES: [C][C][Branch1][C][C][C@@H1][Branch1][C][C][/C][=C][/C@@H1][Branch1][C][C][C@H1][C][C][C][=C][C][=C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][O][C@H1][Branch1][C][O][C][C@@][Ring2][Ring1][C][Ring2][Ring1][Branch1][C]
InChI: InChI=1S/C28H40O3/c1-17(2)18(3)7-8-19(4)22-11-12-23-24-10-9-20-15-21(29)13-14-27(20,6)28(24,31)25(30)16-26(22,23)5/h7-10,15,17-19,22,25,30-31H,11-14,16H2,1-6H3/b8-7+/t18-,19+,22+,25+,26+,27-,28-/m0/s1
Topological polar surface area: 57.5
XLogP: 4.4
The molecule is a hydrochloride obtained by combining L-cysteine with one molar equivalent of hydrogen chloride. It has a role as an EC 4.3.1.3 (histidine ammonia-lyase) inhibitor, a flour treatment agent and a human metabolite. It contains a L-cysteinium.
IUPAC name: (2R)-2-amino-3-sulfanylpropanoic acid;hydrochloride
SMILES: Cl.N[C@@H](CS)C(=O)O
SELFIES: [Cl].[N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H7NO2S.ClH/c4-2(1-7)3(5)6;/h2,7H,1,4H2,(H,5,6);1H/t2-;/m0./s1
Topological polar surface area: 64.3
The molecule is a glycosyloxyflavone that is kaempferol attached to a 5-O-acetyl-alpha-D-apiofuranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerse I and II. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antineoplastic agent and a plant metabolite. It is a glycosyloxyflavone, an acetate ester, an alpha-L-rhamnoside and a dihydroxyflavone. It derives from a kaempferol.
IUPAC name: [(3S,4S,5R)-3,4-dihydroxy-5-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxolan-3-yl]methyl acetate
SMILES: CC(=O)OC[C@@]1(O)CO[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3c2=O)[C@H]1O
SELFIES: [C][C][=Branch1][C][=O][O][C][C@@][Branch1][C][O][C][O][C@H1][Branch2][Branch1][=Branch2][O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][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][C][Branch1][C][O][=C][Ring2][Ring1][C][C][Ring2][Ring1][=N][=O][C@H1][Ring2][Ring2][Branch1][O]
InChI: InChI=1S/C28H30O15/c1-11-19(32)21(34)22(35)26(40-11)41-15-7-16(31)18-17(8-15)42-23(13-3-5-14(30)6-4-13)24(20(18)33)43-27-25(36)28(37,10-39-27)9-38-12(2)29/h3-8,11,19,21-22,25-27,30-32,34-37H,9-10H2,1-2H3/t11-,19-,21+,22+,25+,26-,27+,28+/m0/s1
Topological polar surface area: 231.0
XLogP: -0.2
The molecule is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ala-Thr. It is a tautomer of an Ala-Thr.
IUPAC name: (2S,3R)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-hydroxybutanoate
SMILES: C[C@H](N)C(O)=N[C@H](C(=O)O)[C@@H](C)O
SELFIES: [C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O]
InChI: InChI=1S/C7H14N2O4/c1-3(8)6(11)9-5(4(2)10)7(12)13/h3-5,10H,8H2,1-2H3,(H,9,11)(H,12,13)/t3-,4+,5-/m0/s1
Topological polar surface area: 117.0
XLogP: -3.2
The molecule is conjugate acid of carbon monoxide arising from protonation of the carbon; major species at pH 7.3. It is a conjugate acid of a carbon monoxide.
IUPAC name: methylidyneoxidanium
SMILES: C#[O+]
SELFIES: [C][#O+1]
InChI: InChI=1S/CHO/c1-2/h1H/q+1
Topological polar surface area: 1.0
XLogP: 0.7
The molecule is the alpha-amino-acid cation formed from carboxyspermidine by zwitterion formation between the carboxy and alpha-amino groups and protonation of the nitrogen atoms at positions 5 and 10; the major structure of carboxyspermidine at pH 7.3. It is a conjugate acid of a carboxyspermidine.
IUPAC name: (2S)-2-azaniumyl-4-(4-azaniumylbutylazaniumyl)butanoate
SMILES: [NH3+]CCCCNCC[C@H]([NH3+])C(=O)O
SELFIES: [NH3+1][C][C][C][C][N][C][C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H19N3O2/c9-4-1-2-5-11-6-3-7(10)8(12)13/h7,11H,1-6,9-10H2,(H,12,13)/p+2/t7-/m0/s1
Topological polar surface area: 112.0
XLogP: -3.0
The molecule is a tetrasaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a 2,4-di-O-acetyl-6-deoxy-3-O-methyl-alpha-L-talosyl-(1->3)-beta-D-glucosyl-(1->3)-2-O-acetyl-6-deoxy-alpha-L-talosyl trisaccharide unit. It is a tetrasaccharide derivative and a glycoside.
IUPAC name: [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4R,5R,6S)-3-acetyloxy-2-[(2R,3R,4S,5R,6R)-2-(5-aminopentoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate
SMILES: CO[C@H]1[C@@H](OC(C)=O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@H](O)[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@H](OCCCCCN)O[C@H](CO)[C@H]4O)[C@@H]3OC(C)=O)O[C@H](CO)[C@H]2O)O[C@@H](C)[C@H]1OC(C)=O
SELFIES: [C][O][C@H1][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch2][=Branch1][=Branch2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][Ring2][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][C@@H1][Branch2][Ring1][O][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][Branch2][O][C][C][C][C][C][N][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][S][O][C@@H1][Ring2][Ring1][#Branch2][O][C][Branch1][C][C][=O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring2][Branch2][O][O][C@@H1][Branch1][C][C][C@H1][Ring2][Branch1][Branch1][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C36H61NO22/c1-14-21(43)29(31(53-17(4)41)35(50-14)57-27-22(44)19(12-38)55-33(24(27)46)49-11-9-7-8-10-37)59-34-25(47)28(23(45)20(13-39)56-34)58-36-32(54-18(5)42)30(48-6)26(15(2)51-36)52-16(3)40/h14-15,19-36,38-39,43-47H,7-13,37H2,1-6H3/t14-,15-,19+,20+,21+,22+,23+,24+,25+,26+,27-,28-,29+,30+,31+,32+,33+,34-,35-,36-/m0/s1
Topological polar surface area: 330.0
XLogP: -3.4
The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of 13,14-dihydroprostaglandin F2alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13,14-dihydroprostaglandin F2alpha.
IUPAC name: (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoctyl]cyclopentyl]hept-5-enoate
SMILES: CCCCC[C@H](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@H1][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/C20H36O5/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/h4,7,15-19,21-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/p-1/b7-4-/t15-,16+,17+,18-,19+/m0/s1
Topological polar surface area: 101.0
XLogP: 3.8
The molecule is a withanolide that is (22R)-22,26-epoxyergosta-1,4,24-triene substituted by oxo groups at positions 3 and 26. Isolated from Paraminabea acronocephala, it exhibits antineoplastic and anti-inflammatory activities. It has a role as an anti-inflammatory agent, an antineoplastic agent and a coral metabolite. It is a withanolide, a delta-lactone, an organic heterotetracyclic compound, an ergostanoid and a 3-oxo-Delta(1),Delta(4)-steroid.
IUPAC name: (2R)-2-[(1S)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
SMILES: CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)C1
SELFIES: [C][C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring2][=Branch1][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][Ring2][Ring1][=C]
InChI: InChI=1S/C28H38O3/c1-16-14-25(31-26(30)17(16)2)18(3)22-8-9-23-21-7-6-19-15-20(29)10-12-27(19,4)24(21)11-13-28(22,23)5/h10,12,15,18,21-25H,6-9,11,13-14H2,1-5H3/t18-,21-,22+,23-,24-,25+,27-,28+/m0/s1
Topological polar surface area: 43.4
XLogP: 6.6
The molecule is the D-enantiomer of O-phosphoserine. It is a conjugate acid of an O-phosphonatooxy-D-serine(2-). It is an enantiomer of an O-phospho-L-serine.
IUPAC name: (2R)-2-amino-3-phosphonooxypropanoic acid
SMILES: N[C@H](COP(=O)(O)O)C(=O)O
SELFIES: [N][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1
Topological polar surface area: 130.0
XLogP: -5.1
The molecule is a halomethane that is dichloromethane in which oneof the hydrogens has been replaced by a bromine atom. It occurs as a contaminant in drinking water. It has a role as a reagent and an environmental contaminant.
IUPAC name: bromo(dichloro)methane
SMILES: ClC(Cl)Br
SELFIES: [Cl][C][Branch1][C][Cl][Br]
InChI: InChI=1S/CHBrCl2/c2-1(3)4/h1H
Topological polar surface area: 0.0
XLogP: 2.4
The molecule is a polyunsaturated fatty acid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid having an epoxy group across positions 16 and 17. It is an epoxy fatty acid, a long-chain fatty acid and a polyunsaturated fatty acid.
IUPAC name: (4Z,7Z,10Z,13Z,15E)-15-[(3S)-3-[(Z)-pent-2-enyl]oxiran-2-ylidene]pentadeca-4,7,10,13-tetraenoic acid
SMILES: CC/C=C\C[C@@H]1O/C1=C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
SELFIES: [C][C][/C][=C][\C][C@@H1][O][/C][Ring1][Ring1][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H30O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,11-15,18,20H,2,4,9-10,16-17,19H2,1H3,(H,23,24)/b7-5-,8-6-,13-11-,14-3-,15-12-,21-18+/t20-/m0/s1
Topological polar surface area: 49.8
XLogP: 5.3