Ponganone IV
PubChem CID: 15160703
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| Compound Synonyms | Ponganone IV, (2S)-6,3',4'-Trimethoxy-6'',6''-dimethylpyrano[2'',3'':7,8]flavanone, (2S)-2-(3,4-dimethoxyphenyl)-6-methoxy-8,8-dimethyl-2,3-dihydropyrano(2,3-h)chromen-4-one, (2S)-2-(3,4-dimethoxyphenyl)-6-methoxy-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one, LMPK12140086, 142608-90-0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | COcccccc6OC))))[C@@H]CC=O)ccO6)cC=CCOc6cc%10)OC)))))C)C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12 |
| Classyfire Subclass | Pyranoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 631.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-(3,4-dimethoxyphenyl)-6-methoxy-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H24O6 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2c1ccc1c2C=CCO1 |
| Inchi Key | GEIXOHJDUNAJMC-SFHVURJKSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | ponganone 4, ponganone iv |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=O, cC=CC, cOC |
| Compound Name | Ponganone IV |
| Exact Mass | 396.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 396.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H24O6/c1-23(2)9-8-14-21-15(11-20(27-5)22(14)29-23)16(24)12-18(28-21)13-6-7-17(25-3)19(10-13)26-4/h6-11,18H,12H2,1-5H3/t18-/m0/s1 |
| Smiles | CC1(C=CC2=C3C(=CC(=C2O1)OC)C(=O)C[C@H](O3)C4=CC(=C(C=C4)OC)OC)C |
| 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 Pongamia Pinnata (Plant) Rel Props:Reference:ISBN:9788185042145