Proisocalamendiol
PubChem CID: 91747185
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| Compound Synonyms | Proisocalamendiol, SRAIGEKKAALUNZ-WZYMTQMTSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Isodaucane sesquiterpenoids |
| Deep Smiles | C=CCCC[C@@]C6)C)[C@H]CC[C@]6C)O))))CC)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 319.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,4R,4aR)-1,4a-dimethyl-6-methylidene-4-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H28O |
| Scaffold Graph Node Bond Level | C=C1CCC2CCCCC2C1 |
| Inchi Key | SRAIGEKKAALUNZ-WZYMTQMTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | proisocalamendiol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | Proisocalamendiol |
| Exact Mass | 236.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.214 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 236.39 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H28O/c1-11(2)13-8-9-16(5,17)14-7-6-12(3)10-15(13,14)4/h11,13-14,17H,3,6-10H2,1-2,4-5H3/t13-,14?,15-,16+/m1/s1 |
| Smiles | CC(C)[C@H]1CC[C@](C2[C@@]1(CC(=C)CC2)C)(C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Khaya Senegalensis (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.986