Yucalexin P21
PubChem CID: 14191208
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| Compound Synonyms | Yucalexin P21, CHEBI:170113, 7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,6-diol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Pimarane and Isopimarane diterpenoids |
| Deep Smiles | C=CCC)C=CCCCCC6CC%10O))))C)CCCC6C)C))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of cassava roots (Manihot esculenta). Yucalexin P21 is found in root vegetables. |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 506.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,6-diol |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H32O2 |
| Scaffold Graph Node Bond Level | C1=C2CCC3CCCCC3C2CCC1 |
| Inchi Key | BXDBZZUQTQKCEI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | Yucalexin P21, yucalexin p21 |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CC=C(C)C, CO |
| Compound Name | Yucalexin P21 |
| Kingdom | Organic compounds |
| Exact Mass | 304.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 304.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H32O2/c1-6-19(4)12-13-7-8-15-18(2,3)16(21)9-10-20(15,5)14(13)11-17(19)22/h6,12,14-17,21-22H,1,7-11H2,2-5H3 |
| Smiles | CC1(C2CCC3=CC(C(CC3C2(CCC1O)C)O)(C)C=C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Diterpenoids |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Manihot Esculenta (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729