1-[(1S,6S)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-phenylpropan-1-one
PubChem CID: 145957918
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| Compound Synonyms | CHEMBL4160942 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 653.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1-[(1S,6S)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-phenylpropan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 7.1 |
| Molecular Formula | C30H38O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HPUPEPQXQQGTNX-SXOMAYOGSA-N |
| Fcsp3 | 0.4333333333333333 |
| Logs | -5.754 |
| Rotatable Bond Count | 11.0 |
| Logd | 5.157 |
| Compound Name | 1-[(1S,6S)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-phenylpropan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.282 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 446.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.6252031090909105 |
| Inchi | InChI=1S/C30H38O3/c1-22(2)8-7-11-24-12-16-26(17-13-25-15-19-29(32)30(21-25)33-3)27(20-24)28(31)18-14-23-9-5-4-6-10-23/h4-6,8-10,12,15,19,21,26-27,32H,7,11,13-14,16-18,20H2,1-3H3/t26-,27+/m1/s1 |
| Smiles | CC(=CCCC1=CC[C@@H]([C@H](C1)C(=O)CCC2=CC=CC=C2)CCC3=CC(=C(C=C3)O)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients