Erythratine
PubChem CID: 617879
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| Compound Synonyms | Erythratine, Erythratin, Erythrinan-2-ol, 1,6-didehydro-3-methoxy-15,16-[methylenebis(oxy)]-, (2.alpha.,3.beta.)-, 19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.0^{1,16}.0^{2,10}.0^{4,8}]icosa-2,4(8),9,16-tetraen-18-ol, 19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,16-tetraen-18-ol, 19-methoxy-5,7-dioxa-13-azapentacyclo(11.7.0.0^(1,16).0^(2,10).0^(4,8))icosa-2,4(8),9,16-tetraen-18-ol, 19-methoxy-5,7-dioxa-13-azapentacyclo(11.7.0.01,16.02,10.04,8)icosa-2,4(8),9,16-tetraen-18-ol, CHEBI:175047, 1,6-Didehydro-3-methoxy-15,16-[methylenebis(oxy)]erythrinan-2-ol, 9CI, Erythrinan-2-ol, 1,6-didehydro-3-methoxy-15,16-(methylenebis(oxy))-, (2alpha,3beta)-, 2-Methoxy-2,3,5,6,8,9-hexahydro-1H-[1,3]dioxolo[4,5-g]indolo[7a,1-a]isoquinolin-3-ol # |
|---|---|
| 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 | C1CC2CC3CCC4CCC5CCCCC54C3CC2C1 |
| Np Classifier Class | Indolizidine alkaloids |
| Deep Smiles | COCCCNCCC5=CC9O))))))CCcc6ccOCOc5c9 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Erythrina alkaloids |
| Scaffold Graph Node Level | C1CCC23C(C1)CCN2CCC1CC2OCOC2CC13 |
| Classyfire Subclass | Erythrinanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 523.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,16-tetraen-18-ol |
| Class | Erythrina alkaloids |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.1 |
| Superclass | Alkaloids and derivatives |
| Subclass | Erythrinanes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H21NO4 |
| Scaffold Graph Node Bond Level | C1=C2CCN3CCc4cc5c(cc4C23CCC1)OCO5 |
| Inchi Key | ZIAIDGYDHGYWBH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 1,6-Didehydro-3-methoxy-15,16-[methylenebis(oxy)]erythrinan-2-ol, 9ci, erythrantine, erythratine |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CO, COC, c1cOCO1 |
| Compound Name | Erythratine |
| Kingdom | Organic compounds |
| Exact Mass | 315.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 315.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 315.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H21NO4/c1-21-17-9-18-12(7-14(17)20)3-5-19(18)4-2-11-6-15-16(8-13(11)18)23-10-22-15/h6-8,14,17,20H,2-5,9-10H2,1H3 |
| Smiles | COC1CC23C(=CC1O)CCN2CCC4=CC5=C(C=C34)OCO5 |
| 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 Erythrina Arborescens (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Erythrina Subumbrans (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Erythrina Variegata (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172363178