Oxonantenine
PubChem CID: 3084224
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| Compound Synonyms | Oxonantenine, 15358-38-0, CHEBI:70651, CHEMBL1270949, DTXSID00165360, Noraprophin-7-one, 4,5,6,6a-tetradehydro-1,2-dimethoxy-9,10-(methylenedioxy)-, 18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one, 1,2-Dimethoxy-9,10-methylenedioxyoxoaporphine, 1,2-dimethoxy-7H-benzo[de][1,3]benzodioxolo[5,6-g]quinolin-7-one, 1,2-dimethoxy-4,5,6,6a-tetradehydro-9,10-(methylenedioxy)noraprophin-7-one, 18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.0^{2,10}.0^{4,8}.0^{16,20}]icosa-1(19),2,4(8),9,12(20),13,15,17-octaen-11-one, 1,2-dimethoxy-7H-benzo(de)(1,3)benzodioxolo(5,6-g)quinolin-7-one, 18,19-dimethoxy-5,7-dioxa-13-azapentacyclo(10.7.1.0^(2,10).0^(4,8).0^(16,20))icosa-1(19),2,4(8),9,12(20),13,15,17-octaen-11-one, 18,19-dimethoxy-5,7-dioxa-13-azapentacyclo(10.7.1.02,10.04,8.016,20)icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one, DTXCID1087851, BDBM50328696, 7H-Benzo[de][1,3]dioxolo[4,5]benzo[1,2-g]quinolin-7-one,1,2-dimethoxy-, Q27138983, 1,2-Dimethoxy-9,11-dioxa-6-aza-benzo[fg]cyclopenta[b]anthracen-7-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CC3CCCC3CC2C2CCCC3CCCC1C32 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COccOC))cccc6-cccOCOc5cc9C=O)c%13ncc%17 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Aporphines |
| Description | Alkaloid from Laurelia sempervirens (Peruvian nutmeg). Oxonantenine is found in custard apple, cherimoya, and herbs and spices. |
| Scaffold Graph Node Level | OC1C2CC3OCOC3CC2C2CCCC3CCNC1C32 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 542.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O42275 |
| Iupac Name | 18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one |
| Prediction Hob | 1.0 |
| Class | Aporphines |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.3 |
| Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H13NO5 |
| Scaffold Graph Node Bond Level | O=C1c2cc3c(cc2-c2cccc4ccnc1c24)OCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NFDVJYPMLVMXRR-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1578947368421052 |
| Logs | -6.472 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 3.003 |
| Synonyms | 1,2-Dimethoxy-4,5,6,6a-tetradehydro-9,10-(methylenedioxy)noraprophin-7-one, 1,2-Dimethoxy-9,10-methylenedioxyoxoaporphine, Oxonantenine, oxonantenine |
| Substituent Name | Aporphine, Benzylisoquinoline, Phenanthrene, Benzoquinoline, Quinoline, Naphthalene, Isoquinoline, Benzodioxole, Aryl ketone, Anisole, Alkyl aryl ether, Benzenoid, Pyridine, Heteroaromatic compound, Ketone, Oxacycle, Azacycle, Organoheterocyclic compound, Ether, Acetal, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Aromatic heteropolycyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(c)=O, cOC, cnc |
| Compound Name | Oxonantenine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 335.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 335.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 335.3 |
| 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 | -4.358453000000001 |
| Inchi | InChI=1S/C19H13NO5/c1-22-14-5-9-3-4-20-17-15(9)16(19(14)23-2)10-6-12-13(25-8-24-12)7-11(10)18(17)21/h3-7H,8H2,1-2H3 |
| Smiles | COC1=C(C2=C3C(=C1)C=CN=C3C(=O)C4=CC5=C(C=C42)OCO5)OC |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aporphines |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Annona Cherimola (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Annona Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Annona Reticulata (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Bursera Simaruba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Callistemon Speciosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cephalaria Leucantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Cissus Quadrangularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Coleus Wulfenioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Delphinium Denudatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Diplacus Aurantiacus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Ericameria Laricifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Eupatorium Rebaudianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Loranthus Longiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Mentha Incana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Ormosia Fordiana (Plant) Rel Props:Source_db:npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Podocarpus Elatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Polanisia Trachysperma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Polygala Senega (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Solanum Boerhaavii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Vachellia Karroo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all