(3R)-9-methoxy-3,8-dimethyl-3-(4-methylpent-3-enyl)benzo[f]chromene-7,10-dione
PubChem CID: 392456
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| Compound Synonyms | NSC692950, (3R)-9-methoxy-3,8-dimethyl-3-(4-methylpent-3-enyl)benzo[f]chromene-7,10-dione, CHEMBL469653, 3-methylteretifolinone B methylether, 3-Methylteretifolione B methyl ether, NSC-692950 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 695.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-9-methoxy-3,8-dimethyl-3-(4-methylpent-3-enyl)benzo[f]chromene-7,10-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Is Pains | True |
| Molecular Formula | C22H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BZLSNHDTAHMYHT-JOCHJYFZSA-N |
| Fcsp3 | 0.3636363636363636 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (3R)-9-methoxy-3,8-dimethyl-3-(4-methylpent-3-enyl)benzo[f]chromene-7,10-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.167 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 352.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 352.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.0062352307692315 |
| Inchi | InChI=1S/C22H24O4/c1-13(2)7-6-11-22(4)12-10-15-17(26-22)9-8-16-18(15)20(24)21(25-5)14(3)19(16)23/h7-10,12H,6,11H2,1-5H3/t22-/m1/s1 |
| Smiles | CC1=C(C(=O)C2=C(C1=O)C=CC3=C2C=C[C@@](O3)(C)CCC=C(C)C)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trichosanthes Cucumeroides (Plant) Rel Props:Source_db:cmaup_ingredients