9-Hydroxy-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-heptaen-11-one
PubChem CID: 10016425
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CC3CCCC3CC2C2CCCC3CCC1C32 |
| Deep Smiles | OccOCOc5ccc9c=O)ncc6cccc6cc9 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | OC1C2CC3OCOC3CC2C2CCCC3CCN1C32 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 469.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-hydroxy-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-heptaen-11-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H9NO4 |
| Scaffold Graph Node Bond Level | O=c1c2cc3c(cc2c2cccc4ccn1c42)OCO3 |
| Inchi Key | REOYKJPVLPBVGR-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | kalbretorine |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, c=O, cO, cn(c)c |
| Compound Name | 9-Hydroxy-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-heptaen-11-one |
| Exact Mass | 279.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 279.053 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 279.25 |
| 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 |
| Inchi | InChI=1S/C16H9NO4/c18-14-12-10(6-11-15(14)21-7-20-11)9-3-1-2-8-4-5-17(13(8)9)16(12)19/h1-6,18H,7H2 |
| Smiles | C1OC2=C(O1)C(=C3C(=C2)C4=CC=CC5=C4N(C3=O)C=C5)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Scadoxus Multiflorus (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362300; ISBN:9788185042138