ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide
PubChem CID: 5088389
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide, CHEBI:192879, Ent-7a,12b-Dihydroxy-16-kauren-19,6b-olide, 4,9-dihydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC23CC1CCC2C1CCCC2C(C)CC(C3)C21 |
| Np Classifier Class | Kaurane and Phyllocladane diterpenoids |
| Deep Smiles | OCCCCCC6C=C)C5))))CO)CCC6C)CCCC6C)C=O)O9 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of the seeds of Cucurbita pepo and Cucurbita maxima. ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide is found in fruits and japanese pumpkin. |
| Scaffold Graph Node Level | CC1CC23CC1CCC2C1CCCC2C(O)OC(C3)C21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 644.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,9-dihydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene lactones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H28O4 |
| Scaffold Graph Node Bond Level | C=C1CC23CC1CCC2C1CCCC2C(=O)OC(C3)C21 |
| Inchi Key | OSYJLXUUZYSFTC-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | 7beta,12alpha-Dihydroxykaurenolide, ent-7a,12b-Dihydroxy-16-kauren-19,6b-olide, ent-7Α,12β-dihydroxy-16-kauren-19,6β-olide, ent-7alpha,12beta-dihydroxy-16-kauren-19,6beta-olide |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CO, COC(C)=O |
| Compound Name | ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide |
| Kingdom | Organic compounds |
| 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 | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H28O4/c1-10-8-20-9-11(10)12(21)7-13(20)18(2)5-4-6-19(3)15(18)14(16(20)22)24-17(19)23/h11-16,21-22H,1,4-9H2,2-3H3 |
| Smiles | CC12CCCC3(C1C(C(C45C2CC(C(C4)C(=C)C5)O)O)OC3=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Diterpene lactones |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cucurbita Pepo (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729