Pongapinone-B
PubChem CID: 45481772
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| Compound Synonyms | Pongapinone-B, CHEMBL572459 |
|---|---|
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C24H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KBPWAJPFHMEGLH-LJQANCHMSA-N |
| Fcsp3 | 0.375 |
| Logs | -5.976 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.583 |
| Compound Name | Pongapinone-B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 412.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 412.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.204988400000001 |
| Inchi | InChI=1S/C24H28O6/c1-14(2)7-9-16-20(27-4)13-22(29-6)23-17(25)12-19(30-24(16)23)15-8-10-18(26-3)21(11-15)28-5/h7-8,10-11,13,19H,9,12H2,1-6H3/t19-/m1/s1 |
| Smiles | CC(=CCC1=C2C(=C(C=C1OC)OC)C(=O)C[C@@H](O2)C3=CC(=C(C=C3)OC)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Derris Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all