Acrovestenol
PubChem CID: 70682769
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| Compound Synonyms | Acrovestenol, 1-(3-(1-(3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl)-3-methylbutyl)-2,4,6-trihydroxy-5-(2-hydroxy-3-methylbut-3-enyl)phenyl)ethanone, 1-[3-[1-[3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-methylbutyl]-2,4,6-trihydroxy-5-(2-hydroxy-3-methylbut-3-enyl)phenyl]ethanone, CHEMBL2088323 |
|---|---|
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 941.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[3-[1-[3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-methylbutyl]-2,4,6-trihydroxy-5-(2-hydroxy-3-methylbut-3-enyl)phenyl]ethanone |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C32H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SQUFHQRMJAUERE-UHFFFAOYSA-N |
| Fcsp3 | 0.4375 |
| Logs | -3.689 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.498 |
| Compound Name | Acrovestenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 570.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.2001951658536605 |
| Inchi | InChI=1S/C32H42O9/c1-14(2)10-11-19-27(36)25(31(40)24(18(8)34)32(19)41-9)20(12-15(3)4)26-29(38)21(13-22(35)16(5)6)28(37)23(17(7)33)30(26)39/h10,15,20,22,35-40H,5,11-13H2,1-4,6-9H3 |
| Smiles | CC(C)CC(C1=C(C(=C(C(=C1O)CC=C(C)C)OC)C(=O)C)O)C2=C(C(=C(C(=C2O)CC(C(=C)C)O)O)C(=O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acronychia Pedunculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all