(9S,11bR)-7,11-dihydroxy-5-methoxy-4,4,9,11b-tetramethyl-2,3,8,9-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-6-one
PubChem CID: 145962286
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| Compound Synonyms | CHEMBL4165212 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 653.0 |
| 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-2,3,8,9-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C21H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FBDAERVDYDGZHU-CHNSCGDPSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.42 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.834 |
| Compound Name | (9S,11bR)-7,11-dihydroxy-5-methoxy-4,4,9,11b-tetramethyl-2,3,8,9-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.3863600307692305 |
| Inchi | InChI=1S/C21H26O5/c1-10-9-11-14(22)12-13(16(24)17(11)26-10)21(4)8-6-7-20(2,3)19(21)18(25-5)15(12)23/h10,22,24H,6-9H2,1-5H3/t10-,21+/m0/s1 |
| Smiles | C[C@H]1CC2=C(C3=C(C(=C2O1)O)[C@]4(CCCC(C4=C(C3=O)OC)(C)C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clerodendrum Trichotomum (Plant) Rel Props:Source_db:cmaup_ingredients