(1S,11S,19S)-11,19-dimethoxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,15,17-pentaene
PubChem CID: 102506561
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.2 |
| 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)cccOCOc5cc9[C@@H]C%13)OC |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Erythrina alkaloids |
| Scaffold Graph Node Level | C1CCC23C(C1)CCN2CCC1CC2OCOC2CC13 |
| Classyfire Subclass | Erythrinanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 576.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,11S,19S)-11,19-dimethoxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,15,17-pentaene |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H21NO4 |
| Scaffold Graph Node Bond Level | C1=CC2=CCN3CCc4cc5c(cc4C23CC1)OCO5 |
| Inchi Key | GCZWCRXEHAEXJD-ZNOIYHFQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 11beta-methoxyerythraline |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C=CC, CN(C)C, COC, c1cOCO1 |
| Compound Name | (1S,11S,19S)-11,19-dimethoxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,15,17-pentaene |
| Exact Mass | 327.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 327.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 327.4 |
| 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 |
| Inchi | InChI=1S/C19H21NO4/c1-21-13-4-3-12-5-6-20-10-18(22-2)14-7-16-17(24-11-23-16)8-15(14)19(12,20)9-13/h3-5,7-8,13,18H,6,9-11H2,1-2H3/t13-,18-,19+/m1/s1 |
| Smiles | CO[C@H]1C[C@@]23C(=CCN2C[C@H](C4=CC5=C(C=C34)OCO5)OC)C=C1 |
| 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 Suberosa (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042145