[(1S,3R,6S,8R,11S,15R,16R)-7,7,11,16-Tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 24868322
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| Compound Synonyms | [(1S,3R,6S,8R,11S,15R,16R)-7,7,11,16-Tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, Oryzanol B, AKOS015960555, NCGC00167975-01, AC-11646 |
|---|---|
| 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 | Cycloapotirucallane triterpenoids, Cycloartane triterpenoids |
| Deep Smiles | COccc/C=C/C=O)O[C@H]CC[C@@][C@H]C6C)C))CC[C@@][C@@]6C7)CC[C@]C6CC[C@@H]5[C@@H]CCC=C)CC)C)))))C))))))C)))))C)))))))))))))ccc6O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Prenol lipids |
| Description | Oryzanol b is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Oryzanol b can be found in rice, which makes oryzanol b a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCC23CC24CCC2CCCC2C4CCC3C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,3R,6S,8R,11S,15R,16R)-7,7,11,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 12.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C41H60O4 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCC23CC24CCC2CCCC2C4CCC3C1 |
| Inchi Key | ZIWPYEIAPMTNTE-WTHHACQLSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | gamma-Oryzanol, Triacontane 3-(4-hydroxy-3-methoxyphenyl)-2-propenate, Oryzanol, oryzanol |
| Esol Class | Insoluble |
| Functional Groups | C=C(C)C, c/C=C/C(=O)OC, cO, cOC |
| Compound Name | [(1S,3R,6S,8R,11S,15R,16R)-7,7,11,16-Tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Kingdom | Organic compounds |
| Exact Mass | 616.449 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.449 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 616.9 |
| 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/C41H60O4/c1-26(2)27(3)10-11-28(4)30-14-16-34-38(30,7)22-23-41-25-40(41)21-19-35(37(5,6)33(40)18-20-39(34,41)8)45-36(43)17-13-29-12-15-31(42)32(24-29)44-9/h12-13,15,17,24,26,28,30,33-35,42H,3,10-11,14,16,18-23,25H2,1-2,4-9H3/b17-13+/t28-,30-,33+,34?,35+,38-,39+,40-,41+/m1/s1 |
| Smiles | C[C@H](CCC(=C)C(C)C)[C@H]1CCC2[C@@]1(CC[C@]34[C@]2(CC[C@@H]5[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 | Triterpenoids |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:fooddb_chem_all