(2,6-dihydroxy-4-methoxyphenyl)-[(1R,5R,6R)-4-methyl-5-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
PubChem CID: 137647893
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| Compound Synonyms | CHEMBL4082233 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 629.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2,6-dihydroxy-4-methoxyphenyl)-[(1R,5R,6R)-4-methyl-5-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone |
| Prediction Hob | 1.0 |
| Xlogp | 6.0 |
| Molecular Formula | C26H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CIQQYRZTKOGULG-YZUZCNPQSA-N |
| Fcsp3 | 0.3461538461538461 |
| Logs | -4.231 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.608 |
| Compound Name | (2,6-dihydroxy-4-methoxyphenyl)-[(1R,5R,6R)-4-methyl-5-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.015236400000001 |
| Inchi | InChI=1S/C26H30O4/c1-16(2)10-12-20-17(3)11-13-21(24(20)18-8-6-5-7-9-18)26(29)25-22(27)14-19(30-4)15-23(25)28/h5-11,14-15,20-21,24,27-28H,12-13H2,1-4H3/t20-,21+,24+/m0/s1 |
| Smiles | CC1=CC[C@H]([C@@H]([C@H]1CC=C(C)C)C2=CC=CC=C2)C(=O)C3=C(C=C(C=C3O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boesenbergia Pandurata (Plant) Rel Props:Source_db:cmaup_ingredients