Dicentrinone
PubChem CID: 177744
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| Compound Synonyms | Dicentrinone, Oxodicentrine, 16408-78-9, K6CE5RM6EI, NSC-617671, 8H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinolin-8-one, 10,11-dimethoxy-, 16,17-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14,16,18-octaen-13-one, 8H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinolin-8-one, 10,11-dimethoxy-, NSC617671, NSC 617671, UNII-K6CE5RM6EI, CHEMBL463284, SCHEMBL6685214, DTXSID20167705, 10,11-dimethoxy-8H-benzo[g][1,3]benzodioxolo[6,5,4-de]quinolin-8-one, 10,11-DIMETHOXY-8H-BENZO(G)-1,3-BENZODIOXOLO(6,5,4-DE)QUINOLIN-8-ONE, NORAPORPHIN-7-ONE, 4,5,6,6A-TETRADEHYDRO-9,10-DIMETHOXY-1,2-(METHYLENEDIOXY)-, InChI=1/C19H13NO5/c1-22-12-6-10-11(7-13(12)23-2)18(21)17-15-9(3-4-20-17)5-14-19(16(10)15)25-8-24-14/h3-7H,8H2,1-2H |
|---|---|
| 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 | CC1C2CCCCC2C2C3CCCC3CC3CCCC1C32 |
| Np Classifier Class | Aporphine alkaloids |
| Deep Smiles | COccc-ccOCOc5ccc9cC=O)c%13cc%17OC))))))ncc6 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | OC1C2CCCCC2C2C3OCOC3CC3CCNC1C32 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 542.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P11387 |
| Iupac Name | 16,17-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14,16,18-octaen-13-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H13NO5 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2-c2c3c(cc4ccnc1c24)OCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NEQVOBXBOFZEMR-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1578947368421052 |
| Logs | -6.438 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.001 |
| Synonyms | dicentrinone |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(c)=O, cOC, cnc |
| Compound Name | Dicentrinone |
| 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 | -4.358453 |
| Inchi | InChI=1S/C19H13NO5/c1-22-12-6-10-11(7-13(12)23-2)18(21)17-15-9(3-4-20-17)5-14-19(16(10)15)25-8-24-14/h3-7H,8H2,1-2H3 |
| Smiles | COC1=C(C=C2C(=C1)C3=C4C(=CC5=C3OCO5)C=CN=C4C2=O)OC |
| 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 Alstonia Angustiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Annona Cherimola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Pectinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Avena Fatua (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Baccharis Grandicapitulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Baptisia Australis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Beesia Calthifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Boschniakia Rossica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Botrychium Ternatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Bursera Kerberi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Clerodendrum Trichotomum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Clinacanthus Nutans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Coffea Liberica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Crotalaria Stolzii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Curcuma Aeruginosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Delphinium Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Eucalyptus Albens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Euonymus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Euploca Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Gutierrezia Dracunculoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Hedysarum Gmelini (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Helenium Integrifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Helichrysum Fulvum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Juniperus Scopulorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Lasianthaea Podocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Litsea Salicifolia (Plant) Rel Props:Reference:ISBN:9770972795006 - 27. Outgoing r'ship
FOUND_INto/from Lupinus Cosentinii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Melampodium Leucanthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Morella Pensylvanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Papaver Pseudocanescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Pellacalyx Axillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Phillyrea Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Phlomis Crinita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Piper Brachystachyum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Piper Sylvaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Psidium Acutangulum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Renealmia Alpinia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Rhododendron Mucronulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Selinum Libanotis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Senecio Congestus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Sideritis Dasygnaphala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Stellaria Media (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Stephania Tetrandra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 45. Outgoing r'ship
FOUND_INto/from Tephroseris Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 46. Outgoing r'ship
FOUND_INto/from Verbena Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 47. Outgoing r'ship
FOUND_INto/from Zephyranthes Flava (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all