Pongavilleanine
PubChem CID: 46939887
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| Compound Synonyms | PONGAVILLEANINE, 3-(1,3-benzodioxol-5-yl)-4-methoxy-8,8-dimethylpyrano(2,3-f)chromen-2-one, 3-(1,3-benzodioxol-5-yl)-4-methoxy-8,8-dimethylpyrano[2,3-f]chromen-2-one, CHEMBL1224762 |
|---|---|
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 710.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(1,3-benzodioxol-5-yl)-4-methoxy-8,8-dimethylpyrano[2,3-f]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C22H18O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VUANFQDNPKCQFM-UHFFFAOYSA-N |
| Fcsp3 | 0.2272727272727272 |
| Logs | -5.437 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.121 |
| Compound Name | Pongavilleanine |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.694413142857143 |
| Inchi | InChI=1S/C22H18O6/c1-22(2)9-8-13-15(28-22)7-5-14-19(13)27-21(23)18(20(14)24-3)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(=O)C(=C3OC)C4=CC5=C(C=C4)OCO5)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pongamiopsis Pervilleana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all