(3S,4aR,9S,11bS)-3,7,11-trihydroxy-4,4,9,11b-tetramethyl-2,3,4a,5,8,9-hexahydro-1H-naphtho[2,1-f][1]benzofuran-6-one
PubChem CID: 145951894
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| Compound Synonyms | CHEMBL4174182 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 574.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,4aR,9S,11bS)-3,7,11-trihydroxy-4,4,9,11b-tetramethyl-2,3,4a,5,8,9-hexahydro-1H-naphtho[2,1-f][1]benzofuran-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C20H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OITAOCSLZBKSFK-ZXJFGCAESA-N |
| Fcsp3 | 0.65 |
| Logs | -3.791 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.174 |
| Compound Name | (3S,4aR,9S,11bS)-3,7,11-trihydroxy-4,4,9,11b-tetramethyl-2,3,4a,5,8,9-hexahydro-1H-naphtho[2,1-f][1]benzofuran-6-one |
| Prediction Hob Swissadme | 0.0 |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4334226 |
| Inchi | InChI=1S/C20H26O5/c1-9-7-10-16(23)14-11(21)8-12-19(2,3)13(22)5-6-20(12,4)15(14)17(24)18(10)25-9/h9,12-13,22-24H,5-8H2,1-4H3/t9-,12-,13-,20-/m0/s1 |
| Smiles | C[C@H]1CC2=C(C3=C(C(=C2O1)O)[C@]4(CC[C@@H](C([C@@H]4CC3=O)(C)C)O)C)O |
| 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