| Phytochemical Name : Picrotoxinin |
| PCNDIDP0115 |
| Pubchem CID : 442292 |
| Molecular formula: C15H16O6 |
| Canonical SMILES : CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C |
Synonymes : picrotoxinin|17617-45-7|(-)-Picrotoxinin|UNII-9K011NUF0R|CHEMBL47244|9K011NUF0R|CHEBI:8206|(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|NSC 129537|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)-|AI3-41571|NSC-129537|(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|RI5|Picrotoxinin (from Anamirta cocculus seed)|Picrotoxin (Part b)|Spectrum_001292|Spectrum2_001085|Spectrum3_001437|Spectrum4_000911|Spectrum5_001313|PICROTOXININ [MI]|Biomol-NT_000265|D0Y1GW|BSPBio_003174|KBioGR_001402|KBioSS_001772|DivK1c_000595|SCHEMBL559915|SPBio_001130|BPBio1_001035|GTPL2291|DTXSID3074311|HMS501N17|KBio1_000595|KBio2_001772|KBio2_004340|KBio2_006908|KBio3_002394|NINDS_000595|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-(1a.alpha.,2a.beta.,3.beta.,6.beta.,6a.beta.,8aS*,8b.beta.,9R*)]-|HY-B1494|BDBM50017684|CCG-39761|yclopropa[a]azulene-4,8(3H)-dione|AKOS024282617|LMPR0103540001|SDCCGMLS-0066690.P001|IDI1_000595|3-(1-Methyl-pyrrolidin-2-yl)-pyridine|NCGC00142524-03|(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|MS-24176|CS-0013192|C09529|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]cyclopropa[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|(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|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)|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) |
| Structure | |
| 3D structure | 2D structure |
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| Log Po/w (iLOGP) : 1.800 |
| Log Po/w (XLOGP3) : 0.510 |
| Log Po/w (WLOGP) : -0.060 |
| Log Po/w (MLOGP) : 0.790 |
| Log Po/w (SILICOS-IT) : 1.480 |
| Consensus Log Po/w : 0.900 |

