Precalyone
PubChem CID: 324879
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| Compound Synonyms | NSC291850, 71641-11-7, PRECALYONE, DTXSID60315081, NSC-291850 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C2(CCC3(CCCC3)C2)C1 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | CC=O)OCCCCCC6C)C))CC=O)CC6CCCO5)C=COC5))))))))C)))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCCC2C2(CCC3(CCOC3)O2)C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 697.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H32O5 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCCC2C2(CCC3(C=COC3)O2)C1 |
| Inchi Key | RWQAIOGLVLEWEL-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | precalyone |
| Esol Class | Soluble |
| Functional Groups | C1=COCC1, CC(C)=O, COC, COC(C)=O |
| Compound Name | Precalyone |
| Exact Mass | 376.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 376.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H32O5/c1-14-16(24)12-17-19(3,4)18(26-15(2)23)6-7-20(17,5)22(14)9-8-21(27-22)10-11-25-13-21/h10-11,14,17-18H,6-9,12-13H2,1-5H3 |
| Smiles | CC1C(=O)CC2C(C(CCC2(C13CCC4(O3)COC=C4)C)OC(=O)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 Roylea Cinerea (Plant) Rel Props:Reference:ISBN:9788185042084