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5,8,9-Trihydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one

PubChem CID: 10046140

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Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 96.2
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1C2CCCCC2CC2CC3CCCCC3CC21
Np Classifier Class Plant xanthones
Deep Smiles CC=CCccO)cO)ccc6occcOCC)C)C=Cc6cc%10c%14=O)))O)))))))))))))))))))C
Heavy Atom Count 29.0
Classyfire Class Benzopyrans
Scaffold Graph Node Level OC1C2CCCCC2OC2CC3OCCCC3CC21
Classyfire Subclass 1-benzopyrans
Isotope Atom Count 0.0
Molecular Complexity 708.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 5,8,9-trihydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 5.3
Gsk 4 400 Rule False
Molecular Formula C23H22O6
Scaffold Graph Node Bond Level O=c1c2ccccc2oc2cc3c(cc12)C=CCO3
Prediction Swissadme 0.0
Inchi Key PCBFLCFTJOTIAP-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.2608695652173913
Logs -2.828
Rotatable Bond Count 2.0
Logd 3.134
Synonyms caloxanthone a
Esol Class Moderately soluble
Functional Groups CC=C(C)C, c=O, cC=CC, cO, cOC, coc
Compound Name 5,8,9-Trihydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
Prediction Hob Swissadme 0.0
Exact Mass 394.142
Formal Charge 0.0
Monoisotopic Mass 394.142
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 394.4
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 -6.189863979310346
Inchi InChI=1S/C23H22O6/c1-11(2)5-6-13-19(25)15(24)9-14-21(27)18-17(28-22(13)14)10-16-12(20(18)26)7-8-23(3,4)29-16/h5,7-10,24-26H,6H2,1-4H3
Smiles CC(=CCC1=C2C(=CC(=C1O)O)C(=O)C3=C(C4=C(C=C3O2)OC(C=C4)(C)C)O)C
Nring 4.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Xanthones