Flemiphyllin
PubChem CID: 44257286
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| Compound Synonyms | Flemiphyllin, 5,7,4'-Trihydroxy-8,3',5'-triprenylisoflavone, 5,7-dihydroxy-3-(4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl)-8-(3-methylbut-2-enyl)chromen-4-one, 5,7-dihydroxy-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chromen-4-one, 92519-86-3, LMPK12050193 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCCCC1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | CC=CCcccccc6O))CC=CC)C))))))ccoccc6=O))cO)ccc6CC=CC)C)))))O))))))))))))))C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | Isoflav-2-enes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 839.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 8.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H34O5 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2ccccc12 |
| Inchi Key | FKQMIMOLIFCHFV-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | flemiphyllin |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cO, coc |
| Compound Name | Flemiphyllin |
| Exact Mass | 474.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 474.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H34O5/c1-17(2)7-10-20-13-22(14-21(28(20)33)11-8-18(3)4)24-16-35-30-23(12-9-19(5)6)25(31)15-26(32)27(30)29(24)34/h7-9,13-16,31-33H,10-12H2,1-6H3 |
| Smiles | CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C2=COC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Flemingia Macrophylla (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114