Erythraline
PubChem CID: 5317205
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| Compound Synonyms | Erythraline, 466-77-3, Erythralin, (+)-Erythraline, J7P8WA50QO, (1S,19R)-19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,15,17-pentaene, UNII-J7P8WA50QO, ERYTHRINAN, 1,2,6,7-TETRADEHYDRO-3-METHOXY-15,16-(METHYLENEBIS(OXY))-, (3.BETA.)-, Erythrinan, 1,2,6,7-tetradehydro-3-methoxy-15,16-(methylenebis(oxy))-, (3beta)-, eritralin, (1S,19R)-19-methoxy-5,7-dioxa-13-azapentacyclo(11.7.0.01,16.02,10.04,8)icosa-2,4(8),9,15,17-pentaene, CHEMBL518262, SCHEMBL19584883, CHEBI:196318, DTXSID001318135, NS00094137, Q27281318 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 30.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC4CCC5CCCCC54C3CC2C1 |
| Np Classifier Class | Indolizidine alkaloids |
| Deep Smiles | CO[C@H]C=CC=CCN[C@]5C9)cccOCOc5cc9CC%13 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Erythrina alkaloids |
| Scaffold Graph Node Level | C1CCC23C(C1)CCN2CCC1CC2OCOC2CC13 |
| Classyfire Subclass | Erythrinanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,19R)-19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,15,17-pentaene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H19NO3 |
| Scaffold Graph Node Bond Level | C1=CC2=CCN3CCc4cc5c(cc4C23CC1)OCO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TVOFUERNMZTYRM-KSSFIOAISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.492 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.191 |
| Synonyms | (+)-erythraline, erythraline |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C=CC, CN(C)C, COC, c1cOCO1 |
| Compound Name | Erythraline |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 297.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 297.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 297.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.0920129818181823 |
| Inchi | InChI=1S/C18H19NO3/c1-20-14-3-2-13-5-7-19-6-4-12-8-16-17(22-11-21-16)9-15(12)18(13,19)10-14/h2-3,5,8-9,14H,4,6-7,10-11H2,1H3/t14-,18-/m0/s1 |
| Smiles | CO[C@@H]1C[C@@]23C(=CCN2CCC4=CC5=C(C=C34)OCO5)C=C1 |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Arborescens (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Erythrina Fusca (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Erythrina Stricta (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362300; ISBN:9789327275590 - 4. Outgoing r'ship
FOUND_INto/from Erythrina Suberosa (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084 - 5. Outgoing r'ship
FOUND_INto/from Erythrina Subumbrans (Plant) Rel Props:Reference:ISBN:9770972795006 - 6. Outgoing r'ship
FOUND_INto/from Erythrina Variegata (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Isotoma Longiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all