8-[2,4-Dihydroxy-5-(1-hydroxy-3-methylbut-2-enyl)phenyl]-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
PubChem CID: 71438600
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| Compound Synonyms | 57096-06-7, DB-325643, 8-[2,4-DIHYDROXY-5-(1-HYDROXY-3-METHYL-2-BUTENYL)PHENYL ]-7,8-DIHYDRO-5-HYDROXY-2,2-DIMETHYL-10-(3-METHYL-2-BUTENYL)-2H,6H-BENZO[1,2-B:5,4-B']DIPYRAN-6-ONE |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CC3CCCCC3CC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | CC=CCccOCCC=O)c6ccc%10OCC)C)C=C6))))))O)))))cccCC=CC)C)))O))ccc6O)))O)))))))))))C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CC3OCCCC3CC12 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 928.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-[2,4-dihydroxy-5-(1-hydroxy-3-methylbut-2-enyl)phenyl]-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H34O7 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2cc3c(cc21)C=CCO3 |
| Inchi Key | WAFOBHJWPZUUKH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | flemichin c |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO, cC(C)=O, cC=CC, cO, cOC |
| Compound Name | 8-[2,4-Dihydroxy-5-(1-hydroxy-3-methylbut-2-enyl)phenyl]-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one |
| Exact Mass | 506.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 506.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C30H34O7/c1-15(2)7-8-18-28-17(9-10-30(5,6)37-28)27(35)26-24(34)14-25(36-29(18)26)20-12-19(21(31)11-16(3)4)22(32)13-23(20)33/h7,9-13,21,25,31-33,35H,8,14H2,1-6H3 |
| Smiles | CC(=CCC1=C2C(=C(C3=C1OC(CC3=O)C4=CC(=C(C=C4O)O)C(C=C(C)C)O)O)C=CC(O2)(C)C)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Flemingia Macrophylla (Plant) Rel Props:Reference:ISBN:9788185042084