(3R)-Violanone
PubChem CID: 73353540
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| Compound Synonyms | (3R)-VIOLANONE, CHEMBL2397766, (3R)-7-hydroxy-3-(3-hydroxy-2,4-dimethoxyphenyl)-2,3-dihydrochromen-4-one, 1295527-17-1 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 427.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3R)-7-hydroxy-3-(3-hydroxy-2,4-dimethoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C17H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ILOKNKKFXJKHMB-LBPRGKRZSA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -3.976 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.149 |
| Compound Name | (3R)-Violanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 316.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.438202756521739 |
| Inchi | InChI=1S/C17H16O6/c1-21-13-6-5-10(17(22-2)16(13)20)12-8-23-14-7-9(18)3-4-11(14)15(12)19/h3-7,12,18,20H,8H2,1-2H3/t12-/m0/s1 |
| Smiles | COC1=C(C(=C(C=C1)[C@@H]2COC3=C(C2=O)C=CC(=C3)O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (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