(9R,11bR)-7,11-dihydroxy-9-(hydroxymethyl)-5-methoxy-4,4,11b-trimethyl-2,3,8,9-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-6-one
PubChem CID: 71682087
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| Compound Synonyms | CHEMBL4166301 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 670.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (9R,11bR)-7,11-dihydroxy-9-(hydroxymethyl)-5-methoxy-4,4,11b-trimethyl-2,3,8,9-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C21H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TXGVBDVTFCIOFO-LADRHHBVSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.038 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.687 |
| Compound Name | (9R,11bR)-7,11-dihydroxy-9-(hydroxymethyl)-5-methoxy-4,4,11b-trimethyl-2,3,8,9-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.751729044444445 |
| Inchi | InChI=1S/C21H26O6/c1-20(2)6-5-7-21(3)13-12(15(24)18(26-4)19(20)21)14(23)11-8-10(9-22)27-17(11)16(13)25/h10,22-23,25H,5-9H2,1-4H3/t10-,21-/m1/s1 |
| Smiles | C[C@]12CCCC(C1=C(C(=O)C3=C2C(=C4C(=C3O)C[C@@H](O4)CO)O)OC)(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