Cariphenone A
PubChem CID: 11381331
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| Compound Synonyms | CARIPHENONE A, 6-benzoyl-5,7-dihydroxy-2,2,8-trimethyl-2H-chromene, (5,7-dihydroxy-2,2,8-trimethylchromen-6-yl)-phenylmethanone, CHEMBL456079, 854085-73-7 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 478.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5,7-dihydroxy-2,2,8-trimethylchromen-6-yl)-phenylmethanone |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Is Pains | False |
| Molecular Formula | C19H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PCBXFMMSIAZNOI-UHFFFAOYSA-N |
| Fcsp3 | 0.2105263157894736 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Cariphenone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.121 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 310.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 310.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.783950756521739 |
| Inchi | InChI=1S/C19H18O4/c1-11-15(20)14(16(21)12-7-5-4-6-8-12)17(22)13-9-10-19(2,3)23-18(11)13/h4-10,20,22H,1-3H3 |
| Smiles | CC1=C(C(=C(C2=C1OC(C=C2)(C)C)O)C(=O)C3=CC=CC=C3)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Carinatum (Plant) Rel Props:Source_db:cmaup_ingredients