Erythratidine
PubChem CID: 442220
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| Compound Synonyms | Erythratidine, 41431-22-5, (2R,3S,13bS)-2,11,12-trimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-3-ol, C09424, AC1L9CGH, CHEBI:4839, DTXSID50331775, Q27106502 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCC3CCCCC312 |
| Np Classifier Class | Homoerythrina alkaloids, Indolizidine alkaloids |
| Deep Smiles | CO[C@@H]C[C@]NCCC5=C[C@@H]9O))))))CCcc6ccOC))cc6)OC |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Erythrina alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCN1CCC3CCCCC321 |
| Classyfire Subclass | Erythrinanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 510.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,3S,13bS)-2,11,12-trimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-3-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H25NO4 |
| Scaffold Graph Node Bond Level | C1=C2CCN3CCc4ccccc4C23CCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YUWBVDCNLWYPIU-IPELMVKDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5789473684210527 |
| Logs | -2.279 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.868 |
| Synonyms | erythratidine |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC, CN(C)C, CO, COC, cOC |
| Compound Name | Erythratidine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 331.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 331.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 331.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.637754400000001 |
| Inchi | InChI=1S/C19H25NO4/c1-22-16-8-12-4-6-20-7-5-13-9-15(21)18(24-3)11-19(13,20)14(12)10-17(16)23-2/h8-10,15,18,21H,4-7,11H2,1-3H3/t15-,18+,19-/m0/s1 |
| Smiles | CO[C@@H]1C[C@@]23C(=C[C@@H]1O)CCN2CCC4=CC(=C(C=C34)OC)OC |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids, Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Bauhinia Variegata (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Diospyros Variegata (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Erythrina Abyssinica (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Erythrina Americana (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Erythrina Arborescens (Plant) Rel Props:Reference:ISBN:9770972795006 - 6. Outgoing r'ship
FOUND_INto/from Erythrina Berteroana (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Erythrina Burttii (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Erythrina Chiriquensis (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Erythrina Folkersii (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Erythrina Fusca (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Erythrina Glauca (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Erythrina Hypaphorus (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Erythrina Latissima (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Erythrina Lithosperma (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Erythrina Lysistemon (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Erythrina Melanacantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Erythrina Orientalis (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Erythrina Pallida (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Erythrina Poeppigiana (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Erythrina Resupinata (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Erythrina Sacleuxii (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Erythrina Salviiflora (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Erythrina Sandwicensis (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Erythrina Senegalensis (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Erythrina Sigmoidea (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Erythrina Speciosa (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Erythrina Stricta (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Erythrina Suberosa (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042145 - 29. Outgoing r'ship
FOUND_INto/from Erythrina Subumbrans (Plant) Rel Props:Reference: - 30. Outgoing r'ship
FOUND_INto/from Erythrina Variegata (Plant) Rel Props:Source_db:npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Erythrina Variegate (Plant) Rel Props:Reference: - 32. Outgoing r'ship
FOUND_INto/from Erythrina Vogelii (Plant) Rel Props:Reference: