5,7-Dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,13,15(19),16-heptaene
PubChem CID: 10999422
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 23.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CC4CCC5CCCC(C3CC2C1)C54 |
| Np Classifier Class | Amarylidaceae alkaloids |
| Deep Smiles | COccO5)ccc-cccccc6nC%10)cc5)))))))))c6 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | C1CC2CCN3CC4CC5OCOC5CC4C(C1)C23 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 374.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,13,15(19),16-heptaene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H11NO2 |
| Scaffold Graph Node Bond Level | c1cc2c3c(c1)ccn3Cc1cc3c(cc1-2)OCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DXWYHCCVRJSZEP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.125 |
| Logs | -6.405 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.611 |
| Synonyms | 4,5-dehydroanhydrolycorine |
| Esol Class | Soluble |
| Functional Groups | c1cOCO1, cn(c)C |
| Compound Name | 5,7-Dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,13,15(19),16-heptaene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 249.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 249.079 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 249.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.9289783263157894 |
| Inchi | InChI=1S/C16H11NO2/c1-2-10-4-5-17-8-11-6-14-15(19-9-18-14)7-13(11)12(3-1)16(10)17/h1-7H,8-9H2 |
| Smiles | C1C2=CC3=C(C=C2C4=CC=CC5=C4N1C=C5)OCO3 |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Corynandra Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Candenatensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dryopteris Dilatata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Imperata Cylindrica (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 5. Outgoing r'ship
FOUND_INto/from Ligularia Altaica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all