(2,6-dihydroxy-4-methoxyphenyl)-[(1S,2S,6R)-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-3-methyl-6-phenylcyclohex-3-en-1-yl]methanone
PubChem CID: 137639352
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| Compound Synonyms | CHEMBL4070912 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 663.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2,6-dihydroxy-4-methoxyphenyl)-[(1S,2S,6R)-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-3-methyl-6-phenylcyclohex-3-en-1-yl]methanone |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C26H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LSFVIWFEGUFCDX-KUTKNCKESA-N |
| Fcsp3 | 0.3461538461538461 |
| Logs | -3.641 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.567 |
| Compound Name | (2,6-dihydroxy-4-methoxyphenyl)-[(1S,2S,6R)-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-3-methyl-6-phenylcyclohex-3-en-1-yl]methanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 422.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.109481812903226 |
| Inchi | InChI=1S/C26H30O5/c1-16-10-11-20(17-8-6-5-7-9-17)23(19(16)12-13-26(2,3)30)25(29)24-21(27)14-18(31-4)15-22(24)28/h5-10,12-15,19-20,23,27-28,30H,11H2,1-4H3/b13-12+/t19-,20+,23-/m1/s1 |
| Smiles | CC1=CC[C@H]([C@@H]([C@@H]1/C=C/C(C)(C)O)C(=O)C2=C(C=C(C=C2O)OC)O)C3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boesenbergia Pandurata (Plant) Rel Props:Source_db:cmaup_ingredients