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Dihydrosanguinarine

PubChem CID: 124069

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Compound Synonyms Dihydrosanguinarine, 3606-45-9, Dihydro Sanguinarine, 13,14-Dihydrosanguinarine, dihydroavicine, dihydro-sanguinarine, CHEBI:17209, UNII-3H1ZKG80F7, 3H1ZKG80F7, 24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene, DTXSID00189627, 13,14-Dihydro-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine, (1,3)Benzodioxolo(5,6-c)-1,3-dioxolo(4,5-i)phenanthridine, 13,14-dihydro-13-methyl-, 13-methyl-13,14-dihydro-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridine, Hydrosanguinarine, 13, 14-dihydro-13-methyl-[1, 3]benzodioxolo[5, 6-c]-1, 3-dioxolo[4, 5-i]phenanthridine, 3arv, 3lle, 13, 14-dihydro-13-methyl-(1, 3)benzodioxolo(5, 6-c)-1, 3-dioxolo(4, 5-i)phenanthridine, 13,14-Dihydro-13-methyl-(1,3)benzodioxolo(5,6-c)-1,3-dioxolo(4,5-i)phenanthridine, 13-methyl-13,14-dihydro-2H,10H-(1,3)dioxolo(4,5-i)(1,3)dioxolo(4',5':4,5)benzo(1,2-c)phenanthridine, 24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo(11.11.0.02,10.04,8.014,22.017,21)tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene, 3as0, SCHEMBL420383, CHEMBL465678, DTXCID60112118, HY-N0902, BDBM50286637, MSK179702, AKOS030526138, CS-3819, FD74365, AC-34693, DA-52553, MS-25022, NS00094596, C05191, F17675, Q347588, Dihydrosanguinarinedihydroavicine, Dihydro Sanguinarine, 24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10.0^{4,8.0^{14,22.0^{17,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene, 807-649-6
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 40.2
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CC2CC3CCC4C(CCC5C6CCCC6CCC54)C3CC2C1
Np Classifier Class Isoquinoline alkaloids
Deep Smiles CNCccOCOc5ccc9-cc%13cccOCOc5cc9cc%13
Heavy Atom Count 25.0
Classyfire Class Benzophenanthridine alkaloids
Scaffold Graph Node Level C1OC2CC3CCC4C5CCC6OCOC6C5CNC4C3CC2O1
Classyfire Subclass Dihydrobenzophenanthridine alkaloids
Isotope Atom Count 0.0
Molecular Complexity 530.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P22303
Iupac Name 24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Xlogp 4.1
Gsk 4 400 Rule True
Molecular Formula C20H15NO4
Scaffold Graph Node Bond Level c1cc2c(c3c1OCO3)CNc1c-2ccc2cc3c(cc12)OCO3
Prediction Swissadme 0.0
Inchi Key CIUHLXZTZWTVFL-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.2
Rotatable Bond Count 0.0
Synonyms dihydroavicine, dihydrosanguinarine, dihydrosanguinarine/10-hydroxydihydrosanguinarine
Esol Class Moderately soluble
Functional Groups c1cOCO1, cN(C)C
Compound Name Dihydrosanguinarine
Prediction Hob Swissadme 0.0
Exact Mass 333.1
Formal Charge 0.0
Monoisotopic Mass 333.1
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 333.3
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 -4.9759266
Inchi InChI=1S/C20H15NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-7H,8-10H2,1H3
Smiles CN1CC2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Tyrosine alkaloids

  • 1. Outgoing r'ship FOUND_IN to/from Aloe Microstigma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Ammi Visnaga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Argemone Mexicana (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 4. Outgoing r'ship FOUND_IN to/from Broussonetia Kazinoki (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Broussonetia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Chelidonium Majus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Chrozophora Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Colysis Pothifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Corydalis Gigantea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Corydalis Ledebouriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Corydalis Meifolia (Plant) Rel Props:Reference:ISBN:9788185042114
  • 12. Outgoing r'ship FOUND_IN to/from Corydalis Mucronifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Corydalis Pallida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Corydalis Stricta (Plant) Rel Props:Reference:ISBN:9788185042114
  • 15. Outgoing r'ship FOUND_IN to/from Eschscholzia Californica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Fumaria Indica (Plant) Rel Props:Reference:ISBN:9788171360536
  • 17. Outgoing r'ship FOUND_IN to/from Fumaria Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Fumaria Vaillantii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Garcinia Xanthochymus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Lamprocapnos Spectabilis (Plant) Rel Props:Reference:ISBN:9788185042114
  • 21. Outgoing r'ship FOUND_IN to/from Meconopsis Punicea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Nicotiana Plumbaginifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Phlojodicarpus Sibiricus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Pueraria Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Toddalia Asiatica (Plant) Rel Props:Reference:ISBN:9788185042145
  • 27. Outgoing r'ship FOUND_IN to/from Zanthoxylum Limonella (Plant) Rel Props:Reference:ISBN:9788172363093
  • 28. Outgoing r'ship FOUND_IN to/from Zanthoxylum Rhetsa (Plant) Rel Props:Reference:ISBN:9788185042145
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