15-Hydroxy-12,13-epoxyabiet-8-ene-7,11-dione
PubChem CID: 271303
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| Compound Synonyms | 5938-11-4, 15-hydroxy-12,13-epoxyabiet-8-ene-7,11-dione, DTXSID20974794, NSC114782, NSC-114782 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C2C(C)C3CC3CC12 |
| Np Classifier Class | Abietane diterpenoids |
| Deep Smiles | O=CCCCC)C)CCCC6C=C%10CCOC3C7=O))))CO)C)C))))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCCC2C2C(O)C3OC3CC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 12-(2-hydroxypropan-2-yl)-2,6,6-trimethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-1(10)-ene-9,15-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H28O4 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCCC2C2=C1CC1OC1C2=O |
| Inchi Key | USEISAATSWUIGG-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | callicarpone |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C1=C(C)C(=O)C2OC2(C)C1, CO |
| Compound Name | 15-Hydroxy-12,13-epoxyabiet-8-ene-7,11-dione |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| 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/C20H28O4/c1-17(2)7-6-8-19(5)13(17)9-12(21)11-10-20(18(3,4)23)16(24-20)15(22)14(11)19/h13,16,23H,6-10H2,1-5H3 |
| Smiles | CC1(CCCC2(C1CC(=O)C3=C2C(=O)C4C(C3)(O4)C(C)(C)O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Callicarpa Candicans (Plant) Rel Props:Reference:ISBN:9788172360481