introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a cyclodepsipeptide consisting of a cyclic tetramer of the depsipeptide D-Hiv-N-methyl-L-leucine (where D-Hiv = D-alpha-hydroxyisovaleric acid). Found in the fungal species Beauveria bassiana and Verticillium lecanii, it has insecticidal properties and is used as a commercial biopesticide to control of insects of agricultural, veterinary and medical significance. For elucidation of the structure, see Suzuki et al., Tetrahedron Lett. 1977 v25, 2167-2170. It has a role as an antineoplastic agent, an insecticide and a fungal metabolite.
IUPAC name: (3S,6R,9S,12R,15S,18R,21S,24R)-4,10,16,22-tetramethyl-3,9,15,21-tetrakis(2-methylpropyl)-6,12,18,24-tetra(propan-2-yl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
SMILES: CC(C)C[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C
SELFIES: [C][C][Branch1][C][C][C][C@H1][C][=Branch1][C][=O][O][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][O][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][O][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][O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][Branch1][O][C]
InChI: InChI=1S/C48H84N4O12/c1-25(2)21-33-45(57)61-38(30(11)12)42(54)50(18)35(23-27(5)6)47(59)63-40(32(15)16)44(56)52(20)36(24-28(7)8)48(60)64-39(31(13)14)43(55)51(19)34(22-26(3)4)46(58)62-37(29(9)10)41(53)49(33)17/h25-40H,21-24H2,1-20H3/t33-,34-,35-,36-,37+,38+,39+,40+/m0/s1
Topological polar surface area: 186.0
XLogP: 10.1
The molecule is a monomethoxyflavone that is quercetin methylated at position O-4'. Isolated from Cyperus teneriffae. It has a role as a metabolite and an antioxidant. It is a 7-hydroxyflavonol, a monomethoxyflavone and a tetrahydroxyflavone. It derives from a quercetin.
IUPAC name: 3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
SMILES: COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1O
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=Ring1][=N][O][C][=C][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3
Topological polar surface area: 116.0
XLogP: 1.9
The molecule is a 2-oxo monocarboxylic acid that is 3-(4-aminophenyl)propanoic acid which is substituted by an oxo group at position 2. It is a 2-oxo monocarboxylic acid and a substituted aniline. It derives from a pyruvic acid. It is a conjugate acid of a 3-(4-aminophenyl)pyruvate.
IUPAC name: 3-(4-aminophenyl)-2-oxopropanoic acid
SMILES: Nc1ccc(CC(=O)C(=O)O)cc1
SELFIES: [N][C][=C][C][=C][Branch1][O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O][C][=C][Ring1][N]
InChI: InChI=1S/C9H9NO3/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4H,5,10H2,(H,12,13)
Topological polar surface area: 80.4
XLogP: 0.6
The molecule is the dianion obtained by removal of the two acidic protons from the phosphate group of 2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate. It is an aminopyrimidine, a pyrimidone, a N-glycosyl compound, a ribose monophosphate, a member of formamides and an organophosphate oxoanion. It is a conjugate base of a 2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate.
IUPAC name: [(2R,3S,4R,5R)-5-[(2-amino-5-formamido-6-oxo-1H-pyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILES: N=c1nc([O-])c(N=C[O-])c(N[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][Branch1][Ring2][N][=C][O-1][=C][Branch2][Ring1][=Branch2][N][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][NH1][Ring2][Ring1][Branch2]
InChI: InChI=1S/C10H16N5O9P/c11-10-14-7(4(12-2-16)8(19)15-10)13-9-6(18)5(17)3(24-9)1-23-25(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,12,16)(H2,20,21,22)(H4,11,13,14,15,19)/p-2/t3-,5-,6-,9-/m1/s1
Topological polar surface area: 231.0
XLogP: -5.0
The molecule is a maleate salt obtained by reaction of indacaterol with one equivalent of maleic acid. Used for treatment of chronic obstructive pulmonary disease. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It contains an indacaterol(1+).
IUPAC name: (Z)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
SMILES: CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3nc(O)ccc13)C2.O=C(O)/C=C\C(=O)O
SELFIES: [C][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][C][C][C][C][Branch2][Ring1][O][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=N][C][Branch1][C][O][=C][C][=C][Ring1][N][Ring1][#Branch1][C][Ring2][Ring1][=Branch2].[O][=C][Branch1][C][O][/C][=C][\C][=Branch1][C][=O][O]
InChI: InChI=1S/C24H28N2O3.C4H4O4/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24;5-3(6)1-2-4(7)8/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29);1-2H,(H,5,6)(H,7,8)/b;2-1-/t22-;/m0./s1
Topological polar surface area: 156.0
The molecule is a D-tyrosine derivative that is D-tyrosine phosphorylated at the phenolic hydroxy group. It is an O(4)-phosphotyrosine, a D-tyrosine derivative, a D-alpha-amino acid and an aromatic amino acid. It is an enantiomer of an O(4)-phospho-L-tyrosine.
IUPAC name: (2R)-2-amino-3-(4-phosphonooxyphenyl)propanoic acid
SMILES: N[C@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O
SELFIES: [N][C@H1][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][Ring1][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m1/s1
Topological polar surface area: 130.0
XLogP: -2.8
The molecule is a hydride that is the trihydrate of alendronate sodium It has a role as a bone density conservation agent and an EC 2.5.1.1 (dimethylallyltranstransferase) inhibitor. It is an organic sodium salt and a hydrate. It contains an alendronate(1-).
IUPAC name: sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;trihydrate
SMILES: NCCCC(O)(P(=O)([O-])O)P(=O)(O)O.O.O.O.[Na+]
SELFIES: [N][C][C][C][C][Branch1][C][O][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O].[O].[O].[O].[Na+1]
InChI: InChI=1S/C4H13NO7P2.Na.3H2O/c5-3-1-2-4(6,13(7,8)9)14(10,11)12;;;;/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12);;3*1H2/q;+1;;;/p-1
Topological polar surface area: 167.0
The molecule is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it exhibits anti-tumour activity. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, a macrocycle and an organobromine compound.
IUPAC name: (4R,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
SMILES: C[C@@H]1N=C(O)[C@@H](C)C/C=C/[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)N=C(O)[C@@H](Cc2c(Br)[nH]c3ccccc23)N(C)C1=O
SELFIES: [C][C@@H1][N][=C][Branch1][C][O][C@@H1][Branch1][C][C][C][/C][=C][/C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@@H1][Branch2][Ring1][C][C][C][=C][Branch1][C][Br][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Ring2][N][=O]
InChI: InChI=1S/C35H43BrN4O6/c1-20-9-8-10-21(2)33(43)37-23(4)35(45)40(5)30(18-27-26-11-6-7-12-28(26)38-32(27)36)34(44)39-29(19-31(42)46-22(3)17-20)24-13-15-25(41)16-14-24/h6-9,11-16,20-23,29-30,38,41H,10,17-19H2,1-5H3,(H,37,43)(H,39,44)/b9-8+/t20-,21-,22-,23-,29+,30+/m0/s1
Topological polar surface area: 141.0
XLogP: 5.7
The molecule is a member of the class of quinolines that is the amide obtained from formal condensation of the carboxy group of 2-(2,5-dimethoxyphenyl)quinoline-4-carboxylic acid with the amino group of 2-aminobenzamide. It is a member of quinolines, a member of benzamides and a dimethoxybenzene.
IUPAC name: N-(2-carbamoylphenyl)-2-(2,5-dimethoxyphenyl)quinoline-4-carboxamide
SMILES: COc1ccc(OC)c(-c2cc(C(O)=Nc3ccccc3C(=N)O)c3ccccc3n2)c1
SELFIES: [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring2][Branch1][C][=C][C][Branch2][Ring1][Ring1][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=N][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][=C]
InChI: InChI=1S/C25H21N3O4/c1-31-15-11-12-23(32-2)19(13-15)22-14-18(16-7-3-5-9-20(16)27-22)25(30)28-21-10-6-4-8-17(21)24(26)29/h3-14H,1-2H3,(H2,26,29)(H,28,30)
Topological polar surface area: 104.0
XLogP: 4.1
The molecule is a cardiotonic steroid secreted by the toad Bufo rubescens and other related species such as Bufo marinus. An endogenous Na/K-ATPase inhibitor, it is a vasoconstrictor with effects similar to digitalis. It has a role as an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor and an epitope. It is a steroid hormone and an epoxy steroid. It derives from a (5beta)-bufadienolide.
IUPAC name: 5-[(1R,2S,4R,6R,7R,10S,11R,14S,16S)-14,16-dihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
SMILES: C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@]132
SELFIES: [C][C@][C][C][C@H1][Branch1][C][O][C][C@@][Ring1][#Branch1][Branch1][C][O][C][C][C@@H1][C@@H1][Ring1][N][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][#Branch1][C][C@H1][O][C@][Ring2][Ring1][C][Ring1][Ring1][Ring1][=C]
InChI: InChI=1S/C24H32O5/c1-21-8-5-15(25)12-23(21,27)10-7-17-16(21)6-9-22(2)18(11-19-24(17,22)29-19)14-3-4-20(26)28-13-14/h3-4,13,15-19,25,27H,5-12H2,1-2H3/t15-,16-,17+,18+,19+,21+,22+,23-,24+/m0/s1
Topological polar surface area: 79.3
XLogP: 2.5
The molecule is a monoterpenoid indole alkaloid with formula C23H24N2O5, originallly isolated from the seeds of Strychnos nux-vomica. It is a delta-lactam, a gamma-lactam, an aromatic ether, a monoterpenoid indole alkaloid and an organic heteroheptacyclic compound. It derives from a brucine.
IUPAC name: (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-2,4a,5,5a,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-7,14-dione
SMILES: COc1cc2c(cc1OC)[C@@]13CC(=O)N4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
SELFIES: [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C@@][C][C][=Branch1][C][=O][N][C][C][=C][C][O][C@H1][C][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][C@H1][Ring1][S][C@H1][Ring1][#Branch1][C@H1][Ring1][N][C][C@H1][Ring1][S][Ring2][Ring1][Ring2]
InChI: InChI=1S/C23H24N2O5/c1-28-15-6-13-14(7-16(15)29-2)25-19(26)8-17-21-12-5-18-23(13,22(21)25)9-20(27)24(18)10-11(12)3-4-30-17/h3,6-7,12,17-18,21-22H,4-5,8-10H2,1-2H3/t12-,17-,18-,21-,22-,23+/m0/s1
Topological polar surface area: 68.3
XLogP: 0.0
The molecule is a linear amino hexasaccharide made up from two glucosamine, one glucose and three galactose residues, linked as shown. It is a glucosamine oligosaccharide and an amino hexasaccharide.
IUPAC name: N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-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]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](N=C(C)O)[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](O)C(O)O[C@@H]5CO)[C@@H]4O)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][#Branch1][=Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][=Branch1][Ring2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch2][Ring2][#Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@@H1][Ring2][Ring1][Branch1][O][O][C@@H1][Ring2][Ring2][C][C][O][C@@H1][Ring2][Ring2][=C][O][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][Ring2][=Branch1][Ring2][O]
InChI: InChI=1S/C40H68N2O31/c1-9(49)41-17-22(54)30(69-38-27(59)24(56)19(51)11(3-43)64-38)15(7-47)67-36(17)72-33-20(52)12(4-44)65-39(28(33)60)70-31-16(8-48)68-37(18(23(31)55)42-10(2)50)73-34-21(53)13(5-45)66-40(29(34)61)71-32-14(6-46)63-35(62)26(58)25(32)57/h11-40,43-48,51-62H,3-8H2,1-2H3,(H,41,49)(H,42,50)/t11-,12-,13-,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+/m1/s1
Topological polar surface area: 524.0
XLogP: -12.2
The molecule is a benzyltetrahydroisoquinoline having the benzyl group at the 1-position and an N-methyl substituent. It is a conjugate base of a 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinolinium.
IUPAC name: 1-benzyl-2-methyl-3,4-dihydro-1H-isoquinoline
SMILES: CN1CCc2ccccc2C1Cc1ccccc1
SELFIES: [C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3
Topological polar surface area: 3.2
XLogP: 3.8
The molecule is a pyrimidone that is uracil with methyl group substituents at positions 3 and 5. It has a role as a metabolite. It is a pyrimidone and a methylthymine. It derives from a uracil.
IUPAC name: 3,5-dimethyl-1H-pyrimidine-2,4-dione
SMILES: Cc1cnc(O)n(C)c1=O
SELFIES: [C][C][=C][N][=C][Branch1][C][O][N][Branch1][C][C][C][Ring1][Branch2][=O]
InChI: InChI=1S/C6H8N2O2/c1-4-3-7-6(10)8(2)5(4)9/h3H,1-2H3,(H,7,10)
Topological polar surface area: 49.4
XLogP: -0.4
The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituents at positions 1 and 2 are specified as hexadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from a hexadecanoic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a tautomer of a 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine zwitterion.
IUPAC name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN
SELFIES: [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][O][C@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]
InChI: InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-/t41-/m1/s1
Topological polar surface area: 134.0
XLogP: 9.3
The molecule is a diterpenoid that is podocarpa-6,8,11,13-tetraene substituted by a methyl group at position 13 and hydroxy groups at position 3 and 12. Isolated from Securinega suffruticosa, it exhibits cytotoxicity towards human cancer cells. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid, a secondary alcohol and a member of phenols. It derives from a hydride of a podocarpane.
IUPAC name: (2S,4aS,10aR)-1,1,4a,7-tetramethyl-2,3,4,10a-tetrahydrophenanthrene-2,6-diol
SMILES: Cc1cc2c(cc1O)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C=C2
SELFIES: [C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][=C][Ring1][P]
InChI: InChI=1S/C18H24O2/c1-11-9-12-5-6-15-17(2,3)16(20)7-8-18(15,4)13(12)10-14(11)19/h5-6,9-10,15-16,19-20H,7-8H2,1-4H3/t15-,16-,18+/m0/s1
Topological polar surface area: 40.5
XLogP: 4.2
The molecule is any one of a group of prenol derivatives made up of varying numbers of cis-linked isoprene units, terminating in an alpha-saturated isoprenoid group containing an alcohol functional group, with the three isoprene units at the distal end trans-linked. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an isoprenoid and a polyprenol.
IUPAC name: (6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-ol
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CCC(C)CCO
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][C][Branch1][C][C][C][C][O]
InChI: InChI=1S/C25H44O/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-26/h11,13,15,17,25-26H,7-10,12,14,16,18-20H2,1-6H3/b22-13+,23-15+,24-17-
Topological polar surface area: 20.2
XLogP: 8.8
The molecule is a monoterpene glycoside with formula C21H34O10, originally isolated from the roots of Paeonia lactiflora. It has a role as a plant metabolite. It is a monoterpene glycoside and a disaccharide derivative. It derives from a beta-pinene.
IUPAC name: (2R,3S,4S,5R,6S)-2-[(Z)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-6-methoxyoxane-3,4,5-triol
SMILES: CO[C@H]1O[C@@H](/C(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)=C2\CC[C@@H]3C[C@H]2C3(C)C)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][O][C@H1][O][C@@H1][Branch2][Ring2][Ring1][/C][Branch1][P][O][C@@H1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][=C][\C][C][C@@H1][C][C@H1][Ring1][=Branch1][C][Ring1][Ring2][Branch1][C][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][N][O]
InChI: InChI=1S/C21H34O10/c1-21(2)8-4-5-9(10(21)6-8)17(30-20-15(26)12(23)11(22)7-29-20)18-14(25)13(24)16(27)19(28-3)31-18/h8,10-16,18-20,22-27H,4-7H2,1-3H3/b17-9-/t8-,10-,11+,12+,13+,14+,15-,16-,18-,19+,20+/m1/s1
Topological polar surface area: 158.0
XLogP: -1.7
The molecule is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 5,6-epoxy-(8Z,11Z,14Z)-icosatrienoyl-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a 5,6-epoxy-(8Z,11Z,14Z)-icosatrienoyl-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-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoylsulfanyl]ethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=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][O][C][Ring1][Ring1][C][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-28-29(63-28)18-16-19-32(50)70-23-22-43-31(49)20-21-44-39(53)36(52)41(2,3)25-62-69(59,60)66-68(57,58)61-24-30-35(65-67(54,55)56)34(51)40(64-30)48-27-47-33-37(42)45-26-46-38(33)48/h8-9,11-12,14-15,26-30,34-36,40,51-52H,4-7,10,13,16-25H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b9-8-,12-11-,15-14-/t28?,29?,30-,34-,35-,36+,40-/m1/s1
Topological polar surface area: 413.0
XLogP: -0.3
The molecule is a sesquiterpenoid that is a dimer of a cyclolaurane type sesquiterpene. Isolated from the marine red algae Laurencia nidifica and Laurencia tristicha, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and an algal metabolite. It is a sesquiterpenoid, a member of biphenyls and a member of phenols.
IUPAC name: 2-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-[5-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-hydroxy-2-methylphenyl]-5-methylphenol
SMILES: Cc1cc(O)c([C@]2(C)CC[C@@H]3C[C@@]32C)cc1-c1cc([C@]2(C)CC[C@@H]3C[C@@]32C)c(O)cc1C
SELFIES: [C][C][=C][C][Branch1][C][O][=C][Branch1][#C][C@][Branch1][C][C][C][C][C@@H1][C][C@@][Ring1][Ring1][Ring1][#Branch1][C][C][=C][Ring1][#C][C][=C][C][Branch1][#C][C@][Branch1][C][C][C][C][C@@H1][C][C@@][Ring1][Ring1][Ring1][#Branch1][C][=C][Branch1][C][O][C][=C][Ring1][#C][C]
InChI: InChI=1S/C30H38O2/c1-17-11-25(31)23(27(3)9-7-19-15-29(19,27)5)13-21(17)22-14-24(26(32)12-18(22)2)28(4)10-8-20-16-30(20,28)6/h11-14,19-20,31-32H,7-10,15-16H2,1-6H3/t19-,20-,27+,28+,29+,30+/m1/s1
Topological polar surface area: 40.5
XLogP: 8.9
The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of peregrinol diphosphate; major species at pH 7.3. It is a conjugate base of a peregrinol diphosphate.
IUPAC name: [[(E)-5-[(1R,2R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoxy]-oxidophosphoryl] phosphate
SMILES: C/C(=C\COP(=O)([O-])OP(=O)([O-])[O-])CC[C@@]1(O)[C@H](C)CC[C@H]2C(C)(C)CCC[C@@]21C
SELFIES: [C][/C][=Branch2][Ring1][Ring2][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][C][C@@][Branch1][C][O][C@H1][Branch1][C][C][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][C][C][C@@][Ring1][Branch2][Ring1][=C][C]
InChI: InChI=1S/C20H38O8P2/c1-15(10-14-27-30(25,26)28-29(22,23)24)9-13-20(21)16(2)7-8-17-18(3,4)11-6-12-19(17,20)5/h10,16-17,21H,6-9,11-14H2,1-5H3,(H,25,26)(H2,22,23,24)/p-3/b15-10+/t16-,17+,19+,20-/m1/s1
Topological polar surface area: 142.0
XLogP: 2.8
The molecule is a 2-hydroxy monocarboxylic acid resulting from the hydrolysis of the delta-lactone ring of SN-38. It is a metabolite of SN-38. It has a role as a drug metabolite. It is a member of phenols, a tertiary alcohol, an organonitrogen heterocyclic compound, an organic heterotetracyclic compound, an enone, a 2-hydroxy monocarboxylic acid and a primary alcohol. It derives from a SN-38. It is a conjugate acid of a SN-38 carboxylate.
IUPAC name: (2S)-2-[12-ethyl-2-hydroxy-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoic acid
SMILES: CCc1c2c(nc3ccc(O)cc13)-c1cc([C@@](O)(CC)C(=O)O)c(CO)c(=O)n1C2
SELFIES: [C][C][C][=C][C][=Branch1][#C][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][O][Ring1][#Branch1][C][=C][C][Branch1][=C][C@@][Branch1][C][O][Branch1][Ring1][C][C][C][=Branch1][C][=O][O][=C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][Ring1][S][C][Ring2][Ring1][O]
InChI: InChI=1S/C22H22N2O6/c1-3-12-13-7-11(26)5-6-17(13)23-19-14(12)9-24-18(19)8-16(15(10-25)20(24)27)22(30,4-2)21(28)29/h5-8,25-26,30H,3-4,9-10H2,1-2H3,(H,28,29)/t22-/m0/s1
Topological polar surface area: 131.0
XLogP: 1.2