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Pluviatilol

PubChem CID: 70695727

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Compound Synonyms PLUVIATILOL, 28115-67-5, 4-((3R,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-6-yl)-2-methoxyphenol, 4-[(3R,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol, CHEMBL2011539, DTXSID001045651, BDBM50379793, Q15425255, 4-[(1S,3aalpha,6aalpha)-4alpha-(1,3-Benzodioxol-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan-1beta-yl]-2-methoxyphenol
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 66.4
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC(C2CCC3C(C4CCC5CCCC5C4)CCC23)CC1
Np Classifier Class Furofuranoid lignans
Deep Smiles COcccccc6O))))[C@H]OC[C@@H][C@H]5CO[C@H]5cccccc6)OCO5
Heavy Atom Count 26.0
Classyfire Class Furanoid lignans
Scaffold Graph Node Level C1CCC(C2OCC3C2COC3C2CCC3OCOC3C2)CC1
Isotope Atom Count 0.0
Molecular Complexity 501.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Uniprot Id Q03181, Q07869, P37231
Iupac Name 4-[(3R,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lignans, neolignans and related compounds
Target Id NPT106, NPT99
Xlogp 2.5
Gsk 4 400 Rule True
Molecular Formula C20H20O6
Scaffold Graph Node Bond Level c1ccc(C2OCC3C(c4ccc5c(c4)OCO5)OCC23)cc1
Prediction Swissadme 1.0
Inchi Key VBIRCRCPHNUJAS-FQZPYLGXSA-N
Silicos It Class Moderately soluble
Fcsp3 0.4
Logs -4.34
Rotatable Bond Count 3.0
Logd 3.269
Synonyms pluviatilol
Esol Class Soluble
Functional Groups COC, c1cOCO1, cO, cOC
Compound Name Pluviatilol
Prediction Hob Swissadme 1.0
Exact Mass 356.126
Formal Charge 0.0
Monoisotopic Mass 356.126
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 356.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.7554572615384623
Inchi InChI=1S/C20H20O6/c1-22-17-6-11(2-4-15(17)21)19-13-8-24-20(14(13)9-23-19)12-3-5-16-18(7-12)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19-,20+/m1/s1
Smiles COC1=C(C=CC(=C1)[C@@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC5=C(C=C4)OCO5)O
Nring 5.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Lignans