(1S,11R,19R)-11-hydroxy-19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,15,17-pentaen-14-one
PubChem CID: 101042366
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC23C1CCC1CC2CCCC2CC13 |
| Np Classifier Class | Indolizidine alkaloids |
| Deep Smiles | CO[C@H]C=CC=CC=O)N[C@]5C9)cccOCOc5cc9[C@H]C%13)O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Erythrina alkaloids |
| Scaffold Graph Node Level | OC1CC2CCCCC23C2CC4OCOC4CC2CCN13 |
| Classyfire Subclass | Erythrinanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 631.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,11R,19R)-11-hydroxy-19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,15,17-pentaen-14-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H17NO5 |
| Scaffold Graph Node Bond Level | O=C1C=C2C=CCCC23c2cc4c(cc2CCN13)OCO4 |
| Inchi Key | KSPOUMZGYKWPPF-MIUNTBIASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 8-oxoerythrinine |
| Esol Class | Soluble |
| Functional Groups | CN1CC(C=CC)=CC1=O, CO, COC, c1cOCO1 |
| Compound Name | (1S,11R,19R)-11-hydroxy-19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,15,17-pentaen-14-one |
| Exact Mass | 327.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 327.111 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 327.3 |
| 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/C18H17NO5/c1-22-11-3-2-10-4-17(21)19-8-14(20)12-5-15-16(24-9-23-15)6-13(12)18(10,19)7-11/h2-6,11,14,20H,7-9H2,1H3/t11-,14-,18-/m0/s1 |
| Smiles | CO[C@@H]1C[C@@]23C(=CC(=O)N2C[C@@H](C4=CC5=C(C=C34)OCO5)O)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 - 2. Outgoing r'ship
FOUND_INto/from Lavandula Angustifolia (Plant) Rel Props:Source_db:npass_chem_all