Oryzalexin C
PubChem CID: 176495
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| Compound Synonyms | Oryzalexin C, 90044-20-5, UNII-4O4336AGVT, 4O4336AGVT, DTXSID20238005, 2,9(1H,3H)-PHENANTHRENEDIONE, 7-ETHENYL-4,4A,4B,5,6,7,10,10A-OCTAHYDRO-1,1,4A,7-TETRAMETHYL-, (4AR,4BS,7S,10AS)-, 2,9(1H,3H)-PHENANTHRENEDIONE, 7-ETHENYL-4,4A,4B,5,6,7,10,10A-OCTAHYDRO-1,1,4A,7-TETRAMETHYL-, (4AR-(4A.ALPHA.,4B.BETA.,7.BETA.,10A.BETA.))-, DTXCID00160496, (4aR,4bS,7S,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-4,4b,5,6,10,10a-hexahydro-3H-phenanthrene-2,9-dione, Q27260270, 2,9(1H,3H)-PHENANTHRENEDIONE, 7-ETHENYL-4,4A,4B,5,6,7,10,10A-OCTAHYDRO-1,1,4A,7-TETRAMETHYL-, (4AR-(4AALPHA,4BBETA,7BETA,10ABETA))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(C1)CC(C)C1CCCCC12 |
| Np Classifier Class | Norpimarane and Norisopimarane diterpenoids, Pimarane and Isopimarane diterpenoids |
| Deep Smiles | C=C[C@]C)CC[C@@H]C=C6)C=O)C[C@H][C@@]6C)CCC=O)C6C)C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Description | Oryzalexin c is a member of the class of compounds known as diterpenoids. Diterpenoids are terpene compounds formed by four isoprene units. Oryzalexin c is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Oryzalexin c can be found in rice, which makes oryzalexin c a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1CCC2C(C1)CC(O)C1CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 583.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aR,4bS,7S,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-4,4b,5,6,10,10a-hexahydro-3H-phenanthrene-2,9-dione |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H28O2 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(C1)CC(=O)C1=CCCCC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IOCKHKBAJGJHFL-FCNFAXOHSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.7 |
| Rotatable Bond Count | 1.0 |
| Synonyms | oryzalexin c |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CC(=O)C(C)=CC, CC(C)=O |
| Compound Name | Oryzalexin C |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 300.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 300.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.3205404 |
| Inchi | InChI=1S/C20H28O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14,16H,1,7-11H2,2-5H3/t14-,16-,19-,20+/m1/s1 |
| Smiles | C[C@]1(CC[C@@H]2C(=C1)C(=O)C[C@H]3[C@]2(CCC(=O)C3(C)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 Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Viola Philippica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all