3,8-dihydroxy-10-methoxy-9-[(E)-3-methylbut-1-enyl]-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one
PubChem CID: 5458462
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| Compound Synonyms | NSC241011, 3,8-dihydroxy-10-methoxy-9-[(E)-3-methylbut-1-enyl]-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one, (-)-Cycloartocarpin, CHEMBL525350, CHEBI:172674, NSC-241011, 3,8-dihydroxy-10-methoxy-9-[(E)-3-methylbut-1-enyl]-6-(2-methylprop-1-enyl)-6H-chromeno[3,2-c]chromen-7-one, 6H,7H-[1]Benzopyrano[4,3-b][1]benzopyran-7-one, 3,8-dihydroxy-10-methoxy-9-[(1E)-3-methyl-1-butenyl]-6-(2-methyl-1-propenyl)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2C3CCCCC3CCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccoc-cccccc6OCc%10c=O)c%14cc%18/C=C/CC)C)))))O)))))C=CC)C)))))))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2C3CCCCC3OCC12 |
| Classyfire Subclass | Pyranoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 807.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,8-dihydroxy-10-methoxy-9-[(E)-3-methylbut-1-enyl]-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H26O6 |
| Scaffold Graph Node Bond Level | O=c1c2c(oc3ccccc13)-c1ccccc1OC2 |
| Inchi Key | FWIXOUMETCCFPO-SOFGYWHQSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | cycloartocarpin |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c/C=C/C, c=O, cO, cOC, coc |
| Compound Name | 3,8-dihydroxy-10-methoxy-9-[(E)-3-methylbut-1-enyl]-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one |
| Exact Mass | 434.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 434.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H26O6/c1-13(2)6-8-16-18(30-5)12-21-22(24(16)28)25(29)23-20(10-14(3)4)31-19-11-15(27)7-9-17(19)26(23)32-21/h6-13,20,27-28H,1-5H3/b8-6+ |
| Smiles | CC(C)/C=C/C1=C(C=C2C(=C1O)C(=O)C3=C(O2)C4=C(C=C(C=C4)O)OC3C=C(C)C)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
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