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Cryptojaponol

PubChem CID: 11724205

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Compound Synonyms Cryptojaponol, Cryptojapanol, CHEMBL243330, SCHEMBL13532267, AO-222/41148811, (4aS,10aS)-5-hydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 46.5
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC2CCCCC2C2CCCCC12
Np Classifier Class Abietane diterpenoids
Deep Smiles COccO)cccc6CC)C))))C=O)C[C@@H][C@]6C)CCCC6C)C
Heavy Atom Count 24.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1CC2CCCCC2C2CCCCC12
Classyfire Subclass Diterpenoids
Isotope Atom Count 0.0
Molecular Complexity 497.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id n.a.
Iupac Name (4aS,10aS)-5-hydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 5.6
Gsk 4 400 Rule False
Molecular Formula C21H30O3
Scaffold Graph Node Bond Level O=C1CC2CCCCC2c2ccccc21
Prediction Swissadme 0.0
Inchi Key CZEPBGSMIRTHKN-KKSFZXQISA-N
Silicos It Class Moderately soluble
Fcsp3 0.6666666666666666
Logs -5.092
Rotatable Bond Count 2.0
Logd 4.268
Synonyms cryptojaponol
Esol Class Moderately soluble
Functional Groups cC(C)=O, cO, cOC
Compound Name Cryptojaponol
Prediction Hob Swissadme 0.0
Exact Mass 330.219
Formal Charge 0.0
Monoisotopic Mass 330.219
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 330.5
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -5.4636016000000005
Inchi InChI=1S/C21H30O3/c1-12(2)13-10-14-15(22)11-16-20(3,4)8-7-9-21(16,5)17(14)18(23)19(13)24-6/h10,12,16,23H,7-9,11H2,1-6H3/t16-,21-/m0/s1
Smiles CC(C)C1=C(C(=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CCCC3(C)C)C)O)OC
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Diterpenoids