Oryzalexin E
PubChem CID: 86289490
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| Compound Synonyms | oryzalexin E, 150943-96-7, 162995-10-0, (2R,4AR,4BS,7S,10AR)-7-ETHENYL-1,1,4A,7-TETRAMETHYL-2,3,4,5,6,9,10,10A-OCTAHYDROPHENANTHRENE-2,4B-DIOL, CHEBI:78259, ent-sandaracopimaradien-3alpha,7beta-diol, ent-Sandaracopimaradiene-3beta,9alpha-diol, 3alpha,9beta-dihydroxy-ent-sandaracopimaradiene, (3alpha,5beta,9beta,10alpha)-pimara-8(14),15-diene-3,9-diol, (3R,4aR,4bS,7S,10aR)-7-Ethenyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-2,4b-diol, ent-Sandaracopimaradien-3a,7b-diol, ent-Sandaracopimaradien-3I+-,7I2-diol, 3a,9b-Dihydroxy-ent-sandaracopimaradiene, XO165577, C21561, Q27147714 |
|---|---|
| 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=C[C@]C)CC[C@@]C=C6)CC[C@H][C@@]6C)CC[C@H]C6C)C))O)))))))))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Description | Phytoalexin from rice leaves. Oryzalexin E is found in rice. |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCCC12 |
| Classyfire Subclass | Hydrophenanthrenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| 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,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-2,4b-diol |
| Prediction Hob | 1.0 |
| Class | Phenanthrenes and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.0 |
| Superclass | Benzenoids |
| Subclass | Hydrophenanthrenes |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H32O2 |
| Scaffold Graph Node Bond Level | C1=C2CCC3CCCCC3C2CCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RGLTYROISYBKIW-BDUQCRIQSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -4.482 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 3.378 |
| Synonyms | Oryzalexin E, 3alpha,9beta-Dihydroxy-ent-sandaracopimaradiene, ent-Sandaracopimaradien-3alpha,7beta-diol, 3a,9b-Dihydroxy-ent-sandaracopimaradiene, 3Α,9β-dihydroxy-ent-sandaracopimaradiene, ent-Sandaracopimaradien-3a,7b-diol, ent-Sandaracopimaradien-3α,7β-diol, oryzalexin e (isopimara-8(14),15-diene-3beta,9alpha-diol), oryzalexin e[isopimara-8(14),15-diene-3β,9α-diol |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CC(C)=CC, CO |
| Compound Name | Oryzalexin E |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.213238799999999 |
| Inchi | InChI=1S/C20H32O2/c1-6-18(4)11-12-20(22)14(13-18)7-8-15-17(2,3)16(21)9-10-19(15,20)5/h6,13,15-16,21-22H,1,7-12H2,2-5H3/t15-,16-,18-,19-,20+/m1/s1 |
| Smiles | C[C@]1(CC[C@@]2(C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)O)C=C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Hydrophenanthrenes |
| 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