Orizanol
PubChem CID: 6450219
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| Compound Synonyms | Oryzanol, 12738-23-7, [(1S,3R,6S,12S,15R,16R)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, Orizanol, FODTZLFLDFKIQH-AEUNZGHWSA-N |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCC23CC24CCC2CCCC2C4CCC3C1 |
| Np Classifier Class | Cycloartane triterpenoids |
| Deep Smiles | COccc/C=C/C=O)O[C@H]CC[C@@]CC6C)C))CCC[C@@]6C7)CC[C@][C@@]6C)CC[C@@H]5CCCC=CC)C)))))C))))))C)))))))))))))))))ccc6O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Oryzanol belongs to cycloartanols and derivatives class of compounds. Those are steroids containing a cycloartanol moiety. Oryzanol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Oryzanol can be found in barley, which makes oryzanol a potential biomarker for the consumption of this food product. Rice bran oil is the oil extracted from the hard outer brown layer of rice after chaff (rice husk). It is known for its high smoke point of 232 °C (450 °F) and mild flavor, making it suitable for high-temperature cooking methods such as stir frying and deep frying. It is popular as a cooking oil in several Asian countries, including Bangladesh, Japan, India and China . |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCC23CC24CCC2CCCC2C4CCC3C1 |
| Classyfire Subclass | Cycloartanols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,3R,6S,12S,15R,16R)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Class | Steroids and steroid derivatives |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 12.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Cycloartanols and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H58O4 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCC23CC24CCC2CCCC2C4CCC3C1 |
| Inchi Key | FODTZLFLDFKIQH-AEUNZGHWSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | Gamma oryzanol [jan], Gamma-orizanol, Gamma-oryzanol, Gammariza, Hi-z, Oliver, OZ, triacontane 3-(4-hydroxy-3-methoxyphenyl)-2-propenate, gamma-oryzanol |
| Esol Class | Insoluble |
| Functional Groups | CC=C(C)C, c/C=C/C(=O)OC, cO, cOC |
| Compound Name | Orizanol |
| Kingdom | Organic compounds |
| Exact Mass | 602.434 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.434 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 602.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H58O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h10,12-14,17,24,27,29,32-34,41H,9,11,15-16,18-23,25H2,1-8H3/b17-13+/t27?,29-,32?,33?,34+,37-,38+,39-,40+/m1/s1 |
| Smiles | CC(CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34C2CCC5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Cycloartanols and derivatives |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17032019