(11bR)-7,11-dihydroxy-5-methoxy-4,4,9,11b-tetramethyl-1,2-dihydronaphtho[2,1-f][1]benzofuran-3,6-dione
PubChem CID: 21672028
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| Compound Synonyms | CHEMBL4161790 |
|---|---|
| Topological Polar Surface Area | 97.0 |
| 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 | 1.0 |
| Iupac Name | (11bR)-7,11-dihydroxy-5-methoxy-4,4,9,11b-tetramethyl-1,2-dihydronaphtho[2,1-f][1]benzofuran-3,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C21H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PFEXJRQTPJBQFN-OAQYLSRUSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -4.265 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.992 |
| Compound Name | (11bR)-7,11-dihydroxy-5-methoxy-4,4,9,11b-tetramethyl-1,2-dihydronaphtho[2,1-f][1]benzofuran-3,6-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6166528666666675 |
| Inchi | InChI=1S/C21H22O6/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/h8,23,25H,6-7H2,1-5H3/t21-/m1/s1 |
| Smiles | CC1=CC2=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