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Erycristagallin

PubChem CID: 10362969

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Compound Synonyms Erycristagallin, Erycrystagallin, CHEMBL462699, 3,9-Dihydroxy-2,10-diprenylpterocarpene, 3,9-dihydroxy-2,10-diprenylpterocap-6a-ene, 92533-56-7, SCHEMBL571693, DTXSID301146614, BDBM50292388, LMPK12070146, 2,10-bis(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromene-3,9-diol, 2,10-Bis(3-methyl-2-buten-1-yl)-6H-benzofuro[3,2-c][1]benzopyran-3,9-diol
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 62.8
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CC1C3CCCCC3CCC21
Np Classifier Class Coumestan, Pterocarpan
Deep Smiles CC=CCccc-coccc5COc9cc%13O)))))))cccc6CC=CC)C)))))O)))))))))))))C
Heavy Atom Count 29.0
Classyfire Class Isoflavonoids
Scaffold Graph Node Level C1CCC2C(C1)OC1C3CCCCC3OCC21
Classyfire Subclass Furanoisoflavonoids
Isotope Atom Count 0.0
Molecular Complexity 633.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P04054
Iupac Name 2,10-bis(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT545
Xlogp 6.7
Gsk 4 400 Rule False
Molecular Formula C25H26O4
Scaffold Graph Node Bond Level c1ccc2c(c1)OCc1c-2oc2ccccc12
Prediction Swissadme 0.0
Inchi Key VNTSSLCFFUCTNP-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.28
Logs -4.317
Rotatable Bond Count 4.0
Logd 4.779
Synonyms erycristagallin
Esol Class Poorly soluble
Functional Groups CC=C(C)C, cO, cOC, coc
Compound Name Erycristagallin
Prediction Hob Swissadme 0.0
Exact Mass 390.183
Formal Charge 0.0
Monoisotopic Mass 390.183
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 390.5
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -6.581828420689655
Inchi InChI=1S/C25H26O4/c1-14(2)5-7-16-11-19-23(12-22(16)27)28-13-20-17-9-10-21(26)18(8-6-15(3)4)24(17)29-25(19)20/h5-6,9-12,26-27H,7-8,13H2,1-4H3
Smiles CC(=CCC1=CC2=C(C=C1O)OCC3=C2OC4=C3C=CC(=C4CC=C(C)C)O)C
Nring 4.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Isoflavonoids