(4aS,9R,11bS)-7,11-dihydroxy-9-(hydroxymethyl)-4,4,11b-trimethyl-2,3,4a,5,8,9-hexahydro-1H-naphtho[2,1-f][1]benzofuran-6-one
PubChem CID: 101677689
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| Compound Synonyms | CHEMBL4173115 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aS,9R,11bS)-7,11-dihydroxy-9-(hydroxymethyl)-4,4,11b-trimethyl-2,3,4a,5,8,9-hexahydro-1H-naphtho[2,1-f][1]benzofuran-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C20H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | REXHYUJCOROIJG-FBWDIHGXSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.942 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.266 |
| Compound Name | (4aS,9R,11bS)-7,11-dihydroxy-9-(hydroxymethyl)-4,4,11b-trimethyl-2,3,4a,5,8,9-hexahydro-1H-naphtho[2,1-f][1]benzofuran-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.669822600000001 |
| Inchi | InChI=1S/C20H26O5/c1-19(2)5-4-6-20(3)13(19)8-12(22)14-15(20)17(24)18-11(16(14)23)7-10(9-21)25-18/h10,13,21,23-24H,4-9H2,1-3H3/t10-,13+,20+/m1/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CC(=O)C3=C2C(=C4C(=C3O)C[C@@H](O4)CO)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clerodendrum Trichotomum (Plant) Rel Props:Source_db:cmaup_ingredients