Ingol 12-acetate
PubChem CID: 536571
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| Compound Synonyms | Ingol 12-acetate, JFZZVNOEGLOJCR-VQHVLOKHSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 117.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC2CCCCC23CCCC12C3 |
| Deep Smiles | CC=O)OCCC)C=O)CCCCC5O6)C=CCCCC%14C3C)C))))O))O))C))))O))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CC2CCCCC23CCCC12O3 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 788.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (8,9,13-trihydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-4-yl) acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H32O7 |
| Scaffold Graph Node Bond Level | O=C1CCC2CC2CCC=CC23CCCC12O3 |
| Inchi Key | JFZZVNOEGLOJCR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | ingol 12-acetate, ingol-12-acetate |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C1(C)OC1(C)C=C(C)C, CO, COC(C)=O |
| Compound Name | Ingol 12-acetate |
| Exact Mass | 408.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 408.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H32O7/c1-9-7-21-18(26)10(2)8-22(21,29-21)19(27)11(3)17(28-12(4)23)14-13(20(14,5)6)16(25)15(9)24/h7,10-11,13-18,24-26H,8H2,1-6H3 |
| Smiles | CC1CC23C(=O)C(C(C4C(C4(C)C)C(C(C(=CC2(C1O)O3)C)O)O)OC(=O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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FOUND_INto/from Euphorbia Royleana (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362300