Ponganone V
PubChem CID: 42607830
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| Compound Synonyms | Ponganone V, 7-Methoxy-6-O-prenyl-3',4'-methylenedioxyflavanone, C22H22O6, LMPK12140084, (2S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-6-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one, 142608-91-1 |
|---|---|
| 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)CC2CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | COcccO[C@@H]CC=O)c6cc%10OCC=CC)C))))))))))cccccc6)OCO5 |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCC3OCOC3C2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 586.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-6-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H22O6 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccc3c(c2)OCO3)Oc2ccccc21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XNGHNFHZIWCLLJ-SFHVURJKSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3181818181818182 |
| Logs | -6.328 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.747 |
| Synonyms | ponganone 5, ponganone v |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c1cOCO1, cC(C)=O, cOC |
| Compound Name | Ponganone V |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 382.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 382.4 |
| 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 |
| Esol | -4.818897257142858 |
| Inchi | InChI=1S/C22H22O6/c1-13(2)6-7-25-22-9-15-16(23)10-18(28-19(15)11-20(22)24-3)14-4-5-17-21(8-14)27-12-26-17/h4-6,8-9,11,18H,7,10,12H2,1-3H3/t18-/m0/s1 |
| Smiles | CC(=CCOC1=C(C=C2C(=C1)C(=O)C[C@H](O2)C3=CC4=C(C=C3)OCO4)OC)C |
| Nring | 4.0 |
| 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 Millettia Erythrocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pongamia Pinnata (Plant) Rel Props:Reference:ISBN:9788185042145