Pongachromene
PubChem CID: 14033985
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| Compound Synonyms | Pongachromene, 2-(1,3-benzodioxol-5-yl)-3-methoxy-8,8-dimethylpyrano(2,3-f)chromen-4-one, 2-(1,3-benzodioxol-5-yl)-3-methoxy-8,8-dimethylpyrano[2,3-f]chromen-4-one, CHEMBL573848, LMPK12111563, 22037-31-6, 2-(1,3-benzodioxol-5-yl)-3-methoxy-8,8-dimethyl-4h,8h-benzo[1,2-b:3,4-b']dipyran-4-one, 2-(1,3-benzodioxol-5-yl)-3-methoxy-8,8-dimethyl-pyrano[2,3-f]chromen-4-one |
|---|---|
| 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(C2CCC3CCCC3C2)CC2C1CCC1CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COccoccc6=O))cccc6C=CCO6)C)C)))))))))))cccccc6)OCO5 |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCC3OCOC3C2)OC2C1CCC1OCCCC12 |
| Classyfire Subclass | Pyranoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 710.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(1,3-benzodioxol-5-yl)-3-methoxy-8,8-dimethylpyrano[2,3-f]chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H18O6 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccc3c(c2)OCO3)oc2c3c(ccc12)OCC=C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SVCOJIPWISPOJZ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2272727272727272 |
| Logs | -4.781 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.392 |
| Synonyms | pongachromene, pongachromene [3-methoxy-3',4'-methylenedioxy-2",2"-dimethylchromeno (6",5",7,8)flavone |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, c=O, cC=CC, cOC, coc |
| Compound Name | Pongachromene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 378.4 |
| 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 |
| Esol | -4.694413142857144 |
| Inchi | InChI=1S/C22H18O6/c1-22(2)9-8-13-15(28-22)7-5-14-18(23)21(24-3)19(27-20(13)14)12-4-6-16-17(10-12)26-11-25-16/h4-10H,11H2,1-3H3 |
| Smiles | CC1(C=CC2=C(O1)C=CC3=C2OC(=C(C3=O)OC)C4=CC5=C(C=C4)OCO5)C |
| Nring | 5.0 |
| 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 Derris Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pongamia Pinnata (Plant) Rel Props:Source_db:npass_chem_all