7H-Pyrrolo(3,2,1-de)phenanthridin-7-one, 10-hydroxy-9-methoxy-
PubChem CID: 5488695
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| Compound Synonyms | 80787-57-1, 7H-Pyrrolo(3,2,1-de)phenanthridin-7-one, 10-hydroxy-9-methoxy-, DTXSID10230634, 4-hydroxy-5-methoxy-9-azatetracyclo(7.6.1.02,7.012,16)hexadeca-1(15),2,4,6,10,12(16),13-heptaen-8-one, 4-hydroxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-8-one, DTXCID40153125 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2C2CCCC3CCC1C32 |
| Deep Smiles | COcccccc6O)))cccccc6nc%10=O))cc5 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | OC1C2CCCCC2C2CCCC3CCN1C32 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 413.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-8-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H11NO3 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2c2cccc3ccn1c32 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BQBSEIUTJXPVJP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0625 |
| Logs | -5.904 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.226 |
| Synonyms | pratorinine |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, cn(c)c |
| Compound Name | 7H-Pyrrolo(3,2,1-de)phenanthridin-7-one, 10-hydroxy-9-methoxy- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 265.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 265.074 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 265.26 |
| 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 | -5.047261600000001 |
| Inchi | InChI=1S/C16H11NO3/c1-20-14-8-12-11(7-13(14)18)10-4-2-3-9-5-6-17(15(9)10)16(12)19/h2-8,18H,1H3 |
| Smiles | COC1=C(C=C2C3=CC=CC4=C3N(C=C4)C(=O)C2=C1)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Hirsutiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anthoceros Punctatus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Juncea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Atriplex Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cinchona Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Clausena Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Crinum Amabile (Plant) Rel Props:Reference:ISBN:9788172362133 - 8. Outgoing r'ship
FOUND_INto/from Crinum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Crinum Bulbispermum (Plant) Rel Props:Reference:ISBN:9788172362133 - 10. Outgoing r'ship
FOUND_INto/from Crinum Latifolium (Plant) Rel Props:Reference:ISBN:9788172362140 - 11. Outgoing r'ship
FOUND_INto/from Crinum Lorifolium (Plant) Rel Props:Reference:ISBN:9788185042114 - 12. Outgoing r'ship
FOUND_INto/from Crotalaria Crispata (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Datura Wrightii (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Elaeocarpus Sphaericus (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Haplopappus Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Helichrysum Asperum (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Hesperocyparis Arizonica (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Lophopetalum Toxicum (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Lupinus Holosericeus (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Searsia Leptodictya (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Viburnum Lantana (Plant) Rel Props:Source_db:cmaup_ingredients