Dithymoquinone
PubChem CID: 398941
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| Compound Synonyms | Dithymoquinone, Nigellone, 39461-20-6, DTXSID701045771, NSC709309, NSC-709309, 4b,8b-dimethyl-3,7-di(propan-2-yl)-4a,8a-dihydrobiphenylene-1,4,5,8-tetrone, Q15633913 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C2C1C1C(C)CCC(C)C21 |
| Np Classifier Class | Abeoabietane diterpenoids |
| Deep Smiles | CCC=CC=O)CCC6=O))CC4C=O)C=CC6=O)))CC)C)))))C)))C)))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC(O)C2C1C1C(O)CCC(O)C21 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 684.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4b,8b-dimethyl-3,7-di(propan-2-yl)-4a,8a-dihydrobiphenylene-1,4,5,8-tetrone |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24O4 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)C2C1C1C(=O)C=CC(=O)C21 |
| Inchi Key | FPRGRROJPRIHJP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | dithymoquinone, nigellone |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)CCC1=O |
| Compound Name | Dithymoquinone |
| Exact Mass | 328.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 328.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H24O4/c1-9(2)11-7-13(21)19(5)17(15(11)23)20(6)14(22)8-12(10(3)4)16(24)18(19)20/h7-10,17-18H,1-6H3 |
| Smiles | CC(C)C1=CC(=O)C2(C(C1=O)C3(C2C(=O)C(=CC3=O)C(C)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cuminum Cyminum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21425677 - 2. Outgoing r'ship
FOUND_INto/from Nigella Sativa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21425677