[8-Acetyloxy-5-hydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID: 90473155
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CC2CCC3(CCCCC13)C2)C1CCCCC1 |
| Np Classifier Class | Agarofuran sesquiterpenoids |
| Deep Smiles | OCCCO)CCCC6CCCC%10OC=O)cccccc6)))))))))OC=O)C))))CO5)C)C)))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1CC2COC3(CCCCC13)C2)C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 715.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [8-acetyloxy-5-hydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H32O7 |
| Scaffold Graph Node Bond Level | O=C(OC1CC2COC3(CCCCC13)C2)c1ccccc1 |
| Inchi Key | GCFQOAVTRWVJDV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | malkangunin, malkangunin (sesquiterpene ester), malkangunin( sesquiterpene ester) |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC, COC(C)=O, cC(=O)OC |
| Compound Name | [8-Acetyloxy-5-hydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Exact Mass | 432.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 432.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H32O7/c1-14-10-11-18(27)23(13-25)20(30-21(28)16-8-6-5-7-9-16)19(29-15(2)26)17-12-24(14,23)31-22(17,3)4/h5-9,14,17-20,25,27H,10-13H2,1-4H3 |
| Smiles | CC1CCC(C2(C13CC(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)CO)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 Celastrus Paniculatus (Plant) Rel Props:Reference:ISBN:9788172360818; ISBN:9788185042084