(3R)-9-hydroxy-3,8-dimethyl-3-(4-methylpent-3-enyl)benzo[f]chromene-7,10-dione
PubChem CID: 392455
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| Compound Synonyms | NSC692949, 3-Methylteretifolione B, 3-methylteretifolinone B, CHEMBL469652, NSC-692949, (3R)-9-hydroxy-3,8-dimethyl-3-(4-methylpent-3-enyl)benzo[f]chromene-7,10-dione |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-7-hydroxy-3,8-dimethyl-3-(4-methylpent-3-enyl)benzo[f]chromene-9,10-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Is Pains | True |
| Molecular Formula | C21H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MMTXDWTYMPBTOV-OAQYLSRUSA-N |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 3.0 |
| Compound Name | (3R)-9-hydroxy-3,8-dimethyl-3-(4-methylpent-3-enyl)benzo[f]chromene-7,10-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.152 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 338.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7841986 |
| Inchi | InChI=1S/C21H22O4/c1-12(2)6-5-10-21(4)11-9-14-16(25-21)8-7-15-17(14)20(24)19(23)13(3)18(15)22/h6-9,11,22H,5,10H2,1-4H3/t21-/m1/s1 |
| Smiles | CC1=C(C2=C(C3=C(C=C2)O[C@](C=C3)(C)CCC=C(C)C)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