Kolavelool (2 epimers)
PubChem CID: 91747345
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| Compound Synonyms | Kolavelool (2 epimers), YAJBRZZIZBUICV-OBRNYDCISA-N |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | COC/C=C/CC[C@]C)[C@@H]C)CC[C@][C@H]6CCC=C6C))))))C))))))))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 447.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,4R,4aS,8aS)-4-[(E)-5-methoxy-3-methylpent-3-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H36O |
| Scaffold Graph Node Bond Level | C1=CC2CCCCC2CC1 |
| Inchi Key | YAJBRZZIZBUICV-OBRNYDCISA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | kolavelool (2 epimers) |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, COC |
| Compound Name | Kolavelool (2 epimers) |
| Exact Mass | 304.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.277 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 304.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H36O/c1-16(12-15-22-6)10-13-20(4)18(3)11-14-21(5)17(2)8-7-9-19(20)21/h8,12,18-19H,7,9-11,13-15H2,1-6H3/b16-12+/t18-,19-,20+,21+/m0/s1 |
| Smiles | C[C@H]1CC[C@]2([C@H]([C@]1(C)CC/C(=C/COC)/C)CCC=C2C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ageratina Adenophora (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199711/12)12:6<387::aid-ffj677>3.0.co;2-f