(9S,11bR)-7,11-dihydroxy-5-methoxy-4,4,9,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-3,6-dione
PubChem CID: 71682089
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| Compound Synonyms | CHEMBL4166681 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 724.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (9S,11bR)-7,11-dihydroxy-5-methoxy-4,4,9,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-3,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C21H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OFOBEGMEGWXHEN-JLTPVHFHSA-N |
| Fcsp3 | 0.5238095238095238 |
| Logs | -3.773 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.364 |
| Compound Name | (9S,11bR)-7,11-dihydroxy-5-methoxy-4,4,9,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-3,6-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.313829844444445 |
| Inchi | InChI=1S/C21H24O6/c1-9-8-10-14(23)12-13(16(25)17(10)27-9)21(4)7-6-11(22)20(2,3)19(21)18(26-5)15(12)24/h9,23,25H,6-8H2,1-5H3/t9-,21+/m0/s1 |
| Smiles | C[C@H]1CC2=C(C3=C(C(=C2O1)O)[C@]4(CCC(=O)C(C4=C(C3=O)OC)(C)C)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