Erythrinasinate A
PubChem CID: 101426086
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| Compound Synonyms | Erythrinasinate A, octacosyl (e)-isoferulate, Erythrinasinate, Erythrinassinate A, CHEBI:176710, DTXSID101194950, Octacosyl (2E)-3-(3-hydroxy-4-methoxyphenyl)-2-propenoate, octacosyl (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate, 102607-46-5 |
|---|---|
| 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 | C1CCCCC1 |
| Deep Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC=O)/C=C/cccccc6)O))OC |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Description | Isolated from the stem bark of Erythrina glauca (gallito). Erythrinasinate A is found in green vegetables. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 604.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octacosyl (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Class | Cinnamic acids and derivatives |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 16.9 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycinnamic acids and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H66O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XEOWPOLWKNHXGL-NHQGMKOOSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.7631578947368421 |
| Logs | -7.53 |
| Rotatable Bond Count | 31.0 |
| State | Solid |
| Logd | 5.112 |
| Synonyms | Erythrinasinate, Erythrinasinate A, Erythrinassinate A, Octacosyl (E)-isoferulate, Erythrinasinic acid a, Erythrinassinate a, Octacosyl (e)-isoferulate, Octacosyl (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid, erythrinasinate |
| Esol Class | Insoluble |
| Functional Groups | c/C=C/C(=O)OC, cO, cOC |
| Compound Name | Erythrinasinate A |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.496 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.496 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 586.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | -12.154254685714289 |
| Inchi | InChI=1S/C38H66O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33-42-38(40)32-30-35-29-31-37(41-2)36(39)34-35/h29-32,34,39H,3-28,33H2,1-2H3/b32-30+ |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)OC)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Coumaric acids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Anthotroche Myoporoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astragalus Flexus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Calotropis Procera (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Erythrina Fusca (Plant) Rel Props:Reference:ISBN:9788185042138 - 5. Outgoing r'ship
FOUND_INto/from Erythrina Vogelii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Helenium Virginicum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Heliotropium Digynum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Hypericum Caprifoliatum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Nannoglottis Ravida (Plant) Rel Props:Source_db:cmaup_ingredients