Cannabichromanone
PubChem CID: 186690
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| Compound Synonyms | 56154-57-5, Cannabichromanone, SCHEMBL13214165, DTXSID50971534, 2,2-dimethyl-5-hydroxy-3-(3-oxobutyl)-7-pentyl-4-chromone, 5-Hydroxy-2,2-dimethyl-3-(3-oxobutyl)-7-pentyl-2,3-dihydro-4H-1-benzopyran-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Cannabinoids |
| Deep Smiles | CCCCCcccO)ccc6)OCCC6=O))CCC=O)C)))))C)C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CCOC2CCCCC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 457.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2,2-dimethyl-3-(3-oxobutyl)-7-pentyl-3H-chromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H28O4 |
| Scaffold Graph Node Bond Level | O=C1CCOc2ccccc21 |
| Inchi Key | NHZMSIOYBVIOAF-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | cannabichromanone |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, cC(C)=O, cO, cOC |
| Compound Name | Cannabichromanone |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H28O4/c1-5-6-7-8-14-11-16(22)18-17(12-14)24-20(3,4)15(19(18)23)10-9-13(2)21/h11-12,15,22H,5-10H2,1-4H3 |
| Smiles | CCCCCC1=CC(=C2C(=C1)OC(C(C2=O)CCC(=O)C)(C)C)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Reference:ISBN:9788185042114