(3R)-9-hydroxy-3-(4-hydroxy-4-methyl-pentyl)-3,8-dimethyl-benzo[f]chromene-7,10-dione
PubChem CID: 392457
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| Compound Synonyms | NSC692951, CHEMBL471079, NSC-692951, 3-methyl-14,15-dihydro-15-hydroxyteretifolinone B, 3-Methyl-14,15-dihydro-15-hydroxyteretifolione B, (3R)-9-hydroxy-3-(4-hydroxy-4-methyl-pentyl)-3,8-dimethyl-benzo[f]chromene-7,10-dione |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 674.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-7-hydroxy-3-(4-hydroxy-4-methylpentyl)-3,8-dimethylbenzo[f]chromene-9,10-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Is Pains | True |
| Molecular Formula | C21H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZOMBLKNPNIEUSA-OAQYLSRUSA-N |
| Fcsp3 | 0.4285714285714285 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (3R)-9-hydroxy-3-(4-hydroxy-4-methyl-pentyl)-3,8-dimethyl-benzo[f]chromene-7,10-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.162 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 356.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.997760830769231 |
| Inchi | InChI=1S/C21H24O5/c1-12-17(22)14-6-7-15-13(16(14)19(24)18(12)23)8-11-21(4,26-15)10-5-9-20(2,3)25/h6-8,11,22,25H,5,9-10H2,1-4H3/t21-/m1/s1 |
| Smiles | CC1=C(C2=C(C3=C(C=C2)O[C@](C=C3)(C)CCCC(C)(C)O)C(=O)C1=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trichosanthes Cucumeroides (Plant) Rel Props:Source_db:cmaup_ingredients