(2,4-dihydroxy-6-methoxyphenyl)-[(1S,2S,6R)-2-[(E)-3-methoxy-3-methylbut-1-enyl]-3-methyl-6-phenylcyclohex-3-en-1-yl]methanone
PubChem CID: 137660869
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| Compound Synonyms | CHEMBL4098008 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2,4-dihydroxy-6-methoxyphenyl)-[(1S,2S,6R)-2-[(E)-3-methoxy-3-methylbut-1-enyl]-3-methyl-6-phenylcyclohex-3-en-1-yl]methanone |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C27H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IZLKATTYSNQUHN-PXSOXDIDSA-N |
| Fcsp3 | 0.3703703703703703 |
| Logs | -3.645 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.436 |
| Compound Name | (2,4-dihydroxy-6-methoxyphenyl)-[(1S,2S,6R)-2-[(E)-3-methoxy-3-methylbut-1-enyl]-3-methyl-6-phenylcyclohex-3-en-1-yl]methanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 436.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 436.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.461697600000001 |
| Inchi | InChI=1S/C27H32O5/c1-17-11-12-21(18-9-7-6-8-10-18)24(20(17)13-14-27(2,3)32-5)26(30)25-22(29)15-19(28)16-23(25)31-4/h6-11,13-16,20-21,24,28-29H,12H2,1-5H3/b14-13+/t20-,21+,24-/m1/s1 |
| Smiles | CC1=CC[C@H]([C@@H]([C@@H]1/C=C/C(C)(C)OC)C(=O)C2=C(C=C(C=C2OC)O)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