Pumilaisoflavone C
PubChem CID: 14282793
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| Compound Synonyms | Pumilaisoflavone C, 5,7,4'-Trihydroxy-3',5'-dimethoxy-6,2'-diprenylisoflavone, 5,7-dihydroxy-3-[4-hydroxy-3,5-dimethoxy-2-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one, 5,7-dihydroxy-3-(4-hydroxy-3,5-dimethoxy-2-(3-methylbut-2-enyl)phenyl)-6-(3-methylbut-2-enyl)chromen-4-one, CHEBI:186003, LMPK12050270, 122221-90-3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCCCC1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | COcccccc6O))OC)))CC=CC)C)))))ccoccc6=O))cO)ccc6)O))CC=CC)C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | Isoflav-2-enes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 808.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-3-[4-hydroxy-3,5-dimethoxy-2-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H30O7 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2ccccc12 |
| Inchi Key | ZFUYAROWFZXDIQ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | pumila isoflavone c |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cO, cOC, coc |
| Compound Name | Pumilaisoflavone C |
| Exact Mass | 466.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 466.5 |
| 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/C27H30O7/c1-14(2)7-9-16-18(11-22(32-5)26(31)27(16)33-6)19-13-34-21-12-20(28)17(10-8-15(3)4)24(29)23(21)25(19)30/h7-8,11-13,28-29,31H,9-10H2,1-6H3 |
| Smiles | CC(=CCC1=C(C(=C(C=C1C2=COC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O)OC)O)OC)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Tephrosia Pumila (Plant) Rel Props:Reference:ISBN:9788185042138