Incensole acetate
PubChem CID: 53386731
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| Compound Synonyms | incensole acetate, 34701-53-6, CHEMBL3979367, [(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] acetate, Incensole Acetate (Standard), HY-N4098R, DTXSID20901308, HY-N4098, BDBM50197958, s9033, AKOS040760463, CCG-268019, MS-25381, CS-0032104 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCCC2CCC(CCCC1)C2 |
| Np Classifier Class | Cembrane diterpenoids |
| Deep Smiles | CC=O)O[C@H]CC/C=C/CC/C=C/C[C@]O[C@]%13C)CC5))))CC)C)))))/C)))))/C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCCC2CCC(CCCC1)O2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H36O3 |
| Scaffold Graph Node Bond Level | C1=CCCCC2CCC(CC=CCC1)O2 |
| Inchi Key | HVBACKJYWZTKCA-XSLBTUIJSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | incensole acetat, incensole acetate |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, CC(=O)OC, COC |
| Compound Name | Incensole acetate |
| Exact Mass | 348.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.266 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 348.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H36O3/c1-16(2)22-13-12-18(4)9-7-8-17(3)10-11-20(24-19(5)23)21(6,25-22)14-15-22/h8,12,16,20H,7,9-11,13-15H2,1-6H3/b17-8+,18-12+/t20-,21+,22+/m0/s1 |
| Smiles | C/C/1=C\CC/C(=C/C[C@@]2(CC[C@@](O2)([C@H](CC1)OC(=O)C)C)C(C)C)/C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Trianthema Portulacastrum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1205523