Purpurascenin
PubChem CID: 340131
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | PURPURASCENIN, 79105-52-5, 3,5,6,7,8,2',4',5'-Octamethoxyflavone, DTXSID80321083, 3,5,6,7,8-Pentamethoxy-2-(2,4,5-trimethoxyphenyl)-4H-chromen-4-one, 3,5,6,7,8-pentamethoxy-2-(2,4,5-trimethoxyphenyl)chromen-4-one, NSC369868, DTXCID40272204, LMPK12113386, NSC-369868, 3,5,6,7,8-Pentamethoxy-2-(2,4,5-trimethoxyphenyl)-4H-chromen-4-one # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 100.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COcccOC))ccc6coccOC))cOC))ccc6c=O)c%10OC)))))OC)))OC))))))))))OC |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 697.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5,6,7,8-pentamethoxy-2-(2,4,5-trimethoxyphenyl)chromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H26O10 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Inchi Key | DWKFMLSGCLXYER-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | purpurascenin |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cOC, coc |
| Compound Name | Purpurascenin |
| Exact Mass | 462.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 462.4 |
| 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 |
| Inchi | InChI=1S/C23H26O10/c1-25-12-10-14(27-3)13(26-2)9-11(12)17-20(29-5)16(24)15-18(28-4)21(30-6)23(32-8)22(31-7)19(15)33-17/h9-10H,1-8H3 |
| Smiles | COC1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC)OC)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Pogostemon Purpurascens (Plant) Rel Props:Reference:ISBN:9788185042114