2H-Phenanthro(1,10a-b)oxirene-2,9(5H)-dione, 3-ethenyl-3,3a,6,6a,7,8,10,10a-octahydro-8-hydroxy-3,7,7,10a-tetramethyl-, (3R,3aS,4aR,6aS,8S,10aR)-
PubChem CID: 14191199
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| Compound Synonyms | Yucalexin P8, 119626-47-0, 13-ethenyl-6-hydroxy-5,5,9,13-tetramethyl-15-oxatetracyclo[8.5.0.01,14.04,9]pentadec-10-ene-7,12-dione, 2H-Phenanthro[1,10a-b]oxirene-2,9(5H)-dione, 3-ethenyl-3,3a,6,6a,7,8,10,10a-octahydro-8-hydroxy-3,7,7,10a-tetramethyl-, (3R,3aS,4aR,6aS,8S,10aR)-, 2H-Phenanthro(1,10a-b)oxirene-2,9(5H)-dione, 3-ethenyl-3,3a,6,6a,7,8,10,10a-octahydro-8-hydroxy-3,7,7,10a-tetramethyl-, (3R,3aS,4aR,6aS,8S,10aR)-, CHEBI:142277, DTXSID801100667 |
|---|---|
| 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 | CC1CCC2CCC34CC3CC(C)CC4C2C1 |
| Np Classifier Class | Pimarane and Isopimarane diterpenoids |
| Deep Smiles | C=CCC)C=O)C=CCC6O3))CCCC6C)CC=O)CC6C)C))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Constituent of cassava roots (Manihot esculenta). Yucalexin P8 is found in root vegetables. |
| Scaffold Graph Node Level | OC1CCC2CCC34OC3CC(O)CC4C2C1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 704.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 13-ethenyl-6-hydroxy-5,5,9,13-tetramethyl-15-oxatetracyclo[8.5.0.01,14.04,9]pentadec-10-ene-7,12-dione |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.8 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26O4 |
| Scaffold Graph Node Bond Level | O=C1C=C2C3CC(=O)CCC3CCC23OC3C1 |
| Inchi Key | OYQREFBZDOJEAT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | Yucalexin P8, yucalexin p8 |
| Esol Class | Soluble |
| Functional Groups | C=CC, CC(C)=O, CC1=CC(=O)CC2OC12C, CO |
| Compound Name | 2H-Phenanthro(1,10a-b)oxirene-2,9(5H)-dione, 3-ethenyl-3,3a,6,6a,7,8,10,10a-octahydro-8-hydroxy-3,7,7,10a-tetramethyl-, (3R,3aS,4aR,6aS,8S,10aR)- |
| Kingdom | Organic compounds |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H26O4/c1-6-18(4)14(22)9-13-19(5)10-11(21)15(23)17(2,3)12(19)7-8-20(13)16(18)24-20/h6,9,12,15-16,23H,1,7-8,10H2,2-5H3 |
| Smiles | CC1(C2CCC34C(O3)C(C(=O)C=C4C2(CC(=O)C1O)C)(C)C=C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Cyclohexenones |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Manihot Esculenta (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729