Oryzalexin A
PubChem CID: 158755
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| Compound Synonyms | Oryzalexin A, 85394-31-6, 6I1EDL774J, (2R,4aR,4bS,7S,10aS)-7-ethenyl-2-hydroxy-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one, 9(1H)-Phenanthrenone, 7-ethenyl-2,3,4,4a,4b,5,6,7,10,10a-decahydro-2-hydroxy-1,1,4a,7-tetramethyl-, (2R,4aR,4bS,7S,10aS)-, C09148, UNII-6I1EDL774J, (+)-ORYZALEXIN A, CHEBI:78258, DTXSID001005895, 3alpha-ent-sandaracopimaradien-7-one, 3alpha,7-oxo-ent-sandaracopimaradiene, 3-Hydroxypimara-8(14),15-dien-7-one, Q27105080, (3alpha,5beta,9beta,10alpha)-3-hydroxypimara-8(14),15-dien-7-one, 9(1H)-PHENANTHRENONE, 7-ETHENYL-2,3,4,4A,4B,5,6,7,10,10A-DECAHYDRO-2-HYDROXY-1,1,4A,7-TETRAMETHYL-, (2R-(2.ALPHA.,4A.ALPHA.,4B.BETA.,7.BETA.,10A.BETA.))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C2CCCCC12 |
| Np Classifier Class | Pimarane and Isopimarane diterpenoids |
| Deep Smiles | C=C[C@]C)CC[C@@H]C=C6)C=O)C[C@H][C@@]6C)CC[C@H]C6C)C))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Description | Oryzalexin a, also known as 3a,7-oxo-ent-sandaracopimaradiene, is a member of the class of compounds known as diterpenoids. Diterpenoids are terpene compounds formed by four isoprene units. Oryzalexin a is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Oryzalexin a can be found in rice, which makes oryzalexin a a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1CC2CCCCC2C2CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 544.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,4aR,4bS,7S,10aS)-7-ethenyl-2-hydroxy-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H30O2 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCCC2C2CCCC=C12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QOWLIQGNZBOQNG-JECYIRHJSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.75 |
| Logs | -4.4 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.772 |
| Synonyms | 3alpha,7-oxo-ent-Sandaracopimaradiene, 3alpha-ent-Sandaracopimaradien-7-one, 3a,7-oxo-ent-Sandaracopimaradiene, 3Α,7-oxo-ent-sandaracopimaradiene, 3a-ent-Sandaracopimaradien-7-one, 3Α-ent-sandaracopimaradien-7-one, oryzalexin a, phytoalexins- (+)oryzalexin a |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CC(=O)C(C)=CC, CO |
| Compound Name | Oryzalexin A |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.5283396 |
| Inchi | InChI=1S/C20H30O2/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/h6,12,14,16-17,22H,1,7-11H2,2-5H3/t14-,16-,17-,19-,20+/m1/s1 |
| Smiles | C[C@]1(CC[C@@H]2C(=C1)C(=O)C[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)C=C |
| Nring | 3.0 |
| 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