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Picrotoxinin

PubChem CID: 442292

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Compound Synonyms picrotoxinin, Picrotoxinine, (-)-Picrotoxinin, 17617-45-7, UNII-9K011NUF0R, 9K011NUF0R, CHEBI:8206, Picrotoxin (Part b), PICROTOXININ [MI], NSC 129537, CHEMBL47244, AI3-41571, DTXSID3074311, NSC-129537, (1aR-(1aalpha,2abeta,3beta,6beta,6abeta,8aS*,8bbeta,9R*))-Hexahydro-2a-hydroxy-8b-methyl-9-(1-methylethenyl)-3,6-methano-8H-1,5,7-trioxa cyclopenta(ij)cycloprop(a)azulene-4,8(3H)-dione, Picrotoxinin (from Anamirta cocculus seed), (1R,3R,5S,8S,9R,12S,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione, 3,6-Methano-8H-1,5,7-trioxacyclopenta(ij)cycloprop(a)azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-8b-methyl-9-(1-methylethenyl)-, (1aR,2aR,3S,6R,6aS,8aS,8bR,9R)-, 3,6-Methano-8H-1,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-8b-methyl-9-(1-methylethenyl)-, (1aR,2aR,3S,6R,6aS,8aS,8bR,9R)-, (1R,3R,5S,8S,9R,12S,13R,14R)-1-hydroxy-13-methyl-14-(prop-1-en-2-yl)-4,7,10-trioxapentacyclo[6.4.1.1(9,12).0(3,5).0(5,13)]tetradecane-6,11-dione, 3,6-Methano-8H-1,5,7-trioxacyclopenta(ij)cycloprop(a)azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-8b-methyl-9-(1-methylethenyl)-, (1aR-(1a-alpha,2a-beta,3-beta,6-beta,6a-beta,8as*,8b-beta,9R*))-, Picrotoxinin?, (1aR,2aR,3S,6R,6aS,8aS,8bR,9R)-2a-hydroxy-8b-methyl-9-(prop-1-en-2-yl)hexahydro-3,6-methano-1,5,7-trioxacyclopenta[ij]c yclopropa[a]azulene-4,8(3H)-dione, (1R,3R,5S,8S,9R,12S,13R,14R)-1-hydroxy-13-methyl-14-(prop-1-en-2-yl)-4,7,10-trioxapentacyclo(6.4.1.1(9,12).0(3,5).0(5,13))tetradecane-6,11-dione, (1S,3S,5R,9S,12R,13S,14S)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo(6.4.1.19,12.03,5.05,13)tetradecane-6,11-dione, (1S,3S,5R,9S,12R,13S,14S)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione, RI5, Spectrum_001292, Picrotoxinin (Standard), Spectrum2_001085, Spectrum3_001437, Spectrum4_000911, Spectrum5_001313, Biomol-NT_000265, BSPBio_003174, KBioGR_001402, KBioSS_001772, DivK1c_000595, SCHEMBL559915, SPBio_001130, BPBio1_001035, GTPL2291, DTXCID6035603, HMS501N17, HY-B1494R, KBio1_000595, KBio2_001772, KBio2_004340, KBio2_006908, KBio3_002394, NINDS_000595, HY-B1494, BDBM50017684, CCG-39761, MSK173034, yclopropa[a]azulene-4,8(3H)-dione, AKOS024282617, FP66477, LMPR0103540001, SDCCGMLS-0066690.P001, IDI1_000595, 3-(1-Methyl-pyrrolidin-2-yl)-pyridine, NCGC00142524-03, (1aR-(1a alpha,2a beta,3 beta,6 beta,6a beta,8aS*,8b beta,9R*))-hexahydro-2a-hydroxy-8b-methyl-9-(1-methylethenyl)-3,6-methano-8H-1,5,7-trioxa cyclopenta(ij)cycloprop(a)azulene-4,8(3H)-dione, (5S,8S,12S,1R,3R,9R,13R,14R)-1-hydroxy-13-methyl-14-(1-methylvinyl)-4,7,10-tri oxapentacyclo[6.4.1.1<9,12>.0<3,5>.0<5,13>]tetradecane-6,11-dione, DA-66719, MS-24176, CS-0013192, NS00096924, C09529, G12278, BRD-K95554982-001-03-3, Q27088387, (1aR,2aR,3S,6R,6aS,8aS,8bR,9R)-2a-hydroxy-8b-methyl-9-(prop-1-en-2-yl)hexahydro-3,6-methano-1,5,7-trioxacyclopenta[ij]c, (1ar,2ar,3s,6r,6as,8as,8br,9r)-2a-Hydroxy-8b-Methyl-9-(Prop-1-En-2-Yl)hexahydro-3,6-Methano-1,5,7-Trioxacyclopenta[ij]cyclopropa[a]azulene-4,8(3h)-Dione, 1-hydroxy-14-isopropenyl-13-methyl-(1R,3R,5S,8S,9R,12S,13R,14R)-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione, 1-hydroxy-14-isopropenyl-13-methyl-(1R,3R,5S,8S,9R,12S,13R,14R)-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione(picrotoxin), 3,6-Methano-8H-1,5,7-trioxacyclopenta(ij)cycloprop(a)azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-8b-methyl-9-(1-methylethenyl)-, (1aR-(1a.alpha.,2a.beta.,3.beta.,6.beta.,6a.beta.,8aS*,8b.beta.,9R*))-, 3,6-Methano-8H-1,5,7-trioxacyclopenta(ij)cycloprop(a)azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-8b-methyl-9-(1-methylethenyl)-, (1aR-(1aalpha,2abeta,3beta,6beta,6abeta,8aS*,8bbeta,9R*))-, 634-009-1, PICROTOXININ1-hydroxy-14-isopropenyl-13-methyl-(1R,3R,5S,8S,9R,12S,13R,14R)-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione(picrotoxinin)
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 85.4
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC2CC1C1CC3CC34C(C)CC2C14
Np Classifier Class Picrotoxane sesquiterpenoids
Deep Smiles CC=C)[C@@H][C@H]OC=O)[C@@H]5[C@][C@][C@@H]7OC=O)[C@@]5[C@@H]C8)O3))))))C))O
Heavy Atom Count 21.0
Classyfire Class Furopyrans
Scaffold Graph Node Level OC1OC2CC1C1CC3OC34C(O)OC2C14
Isotope Atom Count 0.0
Molecular Complexity 642.0
Database Name imppat_phytochem;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name (1R,3R,5S,8S,9R,12S,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 0.5
Gsk 4 400 Rule True
Molecular Formula C15H16O6
Scaffold Graph Node Bond Level O=C1OC2CC1C1CC3OC34C(=O)OC2C14
Inchi Key PIMZUZSSNYHVCU-YKWPQBAZSA-N
Silicos It Class Soluble
Rotatable Bond Count 1.0
Synonyms picrotoxinin
Esol Class Very soluble
Functional Groups C=C(C)C, CC(=O)OC, CO, C[C@H]1O[C@@]12CCOC2=O
Compound Name Picrotoxinin
Exact Mass 292.095
Formal Charge 0.0
Monoisotopic Mass 292.095
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 292.28
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Inchi InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1
Smiles CC(=C)[C@@H]1[C@@H]2[C@@H]3[C@@]4([C@]([C@H]1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Anamirta Cocculus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
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