(E)-1-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-phenylprop-2-en-1-one
PubChem CID: 155556128
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| Compound Synonyms | CHEMBL4552940 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 808.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-phenylprop-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.2 |
| Molecular Formula | C30H34O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AIIWLAINTCRNRT-MSBFWHRESA-N |
| Fcsp3 | 0.3 |
| Logs | -3.726 |
| Rotatable Bond Count | 8.0 |
| Logd | 5.161 |
| Compound Name | (E)-1-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-phenylprop-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 458.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.607684070588236 |
| Inchi | InChI=1S/C30H34O4/c1-20(2)10-9-11-21(3)14-16-23-27(32)24-18-19-30(4,5)34-29(24)26(28(23)33)25(31)17-15-22-12-7-6-8-13-22/h6-8,10,12-15,17-19,32-33H,9,11,16H2,1-5H3/b17-15+,21-14+ |
| Smiles | CC(=CCC/C(=C/CC1=C(C(=C2C(=C1O)C=CC(O2)(C)C)C(=O)/C=C/C3=CC=CC=C3)O)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mallotus Philippensis (Plant) Rel Props:Source_db:cmaup_ingredients