Erysodine
PubChem CID: 169017
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| Compound Synonyms | Erysodine, Erysodin, (+)-erysodine, 7290-03-1, 6WZ3T41Y11, (2R,13bS)-2,12-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-11-ol, 1,2,6,7-Tetradehydro-3,15-dimethoxyerythrinan-16-ol, UNII-6WZ3T41Y11, 1,2,6,7-Tetradehydro-3,15-dimethoxy-(3beta)-Erythrinan-16-ol, (12R,13aS)-2,12-dimethoxy-5H,6H,8H,12H,13H-indolo[7a,1-a]isoquinolin-3-ol, (12R,13aS)-2,12-dimethoxy-5H,6H,8H,12H,13H-indolo(7a,1-a)isoquinolin-3-ol, (2R,13bS)-2,12-dimethoxy-2,6,8,9-tetrahydro-1H-indolo(7a,1-a)isoquinolin-11-ol, 3,15-Dimethoxy-1,2,6,7-tetradehydroerythrinan-16-ol, (3.beta.)-, CHEMBL446533, Erythrinan-16-ol, 1,2,6,7-tetradehydro-3,15-dimethoxy-, (3.beta.)-, DTXSID20993682, CHEBI:192381, BDBM50006647, NS00094135, AI-899/21173001, Q27265641, 3,15-Dimethoxy-1,2,6,7-tetradehydroerythrinan-16-ol, 1,2,6,7-tetradehydro-3beta,15-dimethoxyerythrinan-16-ol, 3beta,15-dimethoxy-1,2,6,7-tetradehydroerythrinan-16-ol, (3beta)-1,2,6,7-tetradehydro-3,15-dimethoxyerythrinan-16-ol, 3,15-Dimethoxy-1,2,6,7-tetradehydroerythrinan-16-ol, (3beta)-, Erythrinan-16-ol, 1,2,6,7-tetradehydro-3,15-dimethoxy-, (3beta)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 41.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCC3CCCCC312 |
| Np Classifier Class | Indolizidine alkaloids |
| Deep Smiles | CO[C@H]C=CC=CCN[C@]5C9)cccOC))ccc6CC%10))))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Erythrina alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCN1CCC3CCCCC321 |
| Classyfire Subclass | Erythrinanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 503.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | Q05941, P36544, P43681 |
| Iupac Name | (2R,13bS)-2,12-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-11-ol |
| Prediction Hob | 1.0 |
| Class | Erythrina alkaloids |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT410 |
| Xlogp | 1.8 |
| Superclass | Alkaloids and derivatives |
| Subclass | Erythrinanes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H21NO3 |
| Scaffold Graph Node Bond Level | C1=CC2=CCN3CCc4ccccc4C23CC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BDIVMECULLJBMU-KSSFIOAISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4444444444444444 |
| Logs | -2.381 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 2.129 |
| Synonyms | 1,2,6,7-Tetradehydro-3,15-dimethoxy-(3beta)-erythrinan-16-ol, 1,2,6,7-Tetradehydro-3,15-dimethoxyerythrinan-16-ol, Erysodine hydrochloride, Erysodine, erysodine |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C=CC, CN(C)C, COC, cO, cOC |
| Compound Name | Erysodine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 299.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 299.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 299.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.912512181818182 |
| Inchi | InChI=1S/C18H21NO3/c1-21-14-4-3-13-6-8-19-7-5-12-9-16(20)17(22-2)10-15(12)18(13,19)11-14/h3-4,6,9-10,14,20H,5,7-8,11H2,1-2H3/t14-,18-/m0/s1 |
| Smiles | CO[C@@H]1C[C@@]23C(=CCN2CCC4=CC(=C(C=C34)OC)O)C=C1 |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Erythrinanes |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Cotyledon Fimbriata (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Erythrina Abyssinica (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Erythrina Americana (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Erythrina Arborescens (Plant) Rel Props:Reference:ISBN:9770972795006 - 5. Outgoing r'ship
FOUND_INto/from Erythrina Berteroana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Erythrina Burttii (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Erythrina Chiriquensis (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Erythrina Folkersii (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Erythrina Fusca (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 10. Outgoing r'ship
FOUND_INto/from Erythrina Glauca (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Erythrina Hypaphorus (Plant) Rel Props:Reference: - 12. Outgoing r'ship
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FOUND_INto/from Erythrina Lithosperma (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Erythrina Lysistemon (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Erythrina Melanacantha (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Erythrina Orientalis (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Erythrina Pallida (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Erythrina Poeppigiana (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Erythrina Resupinata (Plant) Rel Props:Reference:ISBN:9788185042084 - 20. Outgoing r'ship
FOUND_INto/from Erythrina Sacleuxii (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Erythrina Salviiflora (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Erythrina Sandwicensis (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Erythrina Senegalensis (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Erythrina Sigmoidea (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Erythrina Speciosa (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Erythrina Stricta (Plant) Rel Props:Reference:ISBN:9770972795006 - 27. Outgoing r'ship
FOUND_INto/from Erythrina Suberosa (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084 - 28. Outgoing r'ship
FOUND_INto/from Erythrina Subumbrans (Plant) Rel Props:Reference:ISBN:9788185042084 - 29. Outgoing r'ship
FOUND_INto/from Erythrina Variegata (Plant) Rel Props:Reference: - 30. Outgoing r'ship
FOUND_INto/from Erythrina Vogelii (Plant) Rel Props:Reference: - 31. Outgoing r'ship
FOUND_INto/from Inga Velutina (Plant) Rel Props:Reference: - 32. Outgoing r'ship
FOUND_INto/from Miliusa Velutina (Plant) Rel Props:Reference: - 33. Outgoing r'ship
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