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Decarine

PubChem CID: 179640

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Compound Synonyms Decarine, 54354-62-0, Rutaceline, Zanthoxyline, 1-methoxy-[1,3]benzodioxolo[5,6-c]phenanthridin-2-ol, [1,3]Benzodioxolo[5,6-c]phenanthridin-2-ol, 1-methoxy-, CHEBI:65727, 1-methoxy-[1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridin-2-ol, 1-Methoxy[1,3]benzodioxolo[5,6-c]phenanthridin-2-ol, Decarine, Rutaceline, Zanthoxylin, (1,3)Benzodioxolo(5,6-c)phenanthridin-2-ol, 1-methoxy-, CHEMBL458702, SCHEMBL3855119, DTXSID90202738, HY-N3700, AKOS028108611, DA-52390, FS-10000, CS-0024081, Q27134211, 1-methoxy-[1,3]benzodioxolo[6,5-c]phenanthridin-2-ol, B0005-190022
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 60.8
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CC2CC3CCC4C5CCCCC5CCC4C3CC2C1
Np Classifier Class Isoquinoline alkaloids
Deep Smiles COccO)cccc6cncc6cccc6ccOCOc5c9
Heavy Atom Count 24.0
Classyfire Class Quinolines and derivatives
Scaffold Graph Node Level C1CCC2C(C1)CNC1C3CC4OCOC4CC3CCC21
Classyfire Subclass Benzoquinolines
Isotope Atom Count 0.0
Molecular Complexity 474.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a.
Iupac Name 1-methoxy-[1,3]benzodioxolo[5,6-c]phenanthridin-2-ol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 4.1
Gsk 4 400 Rule True
Molecular Formula C19H13NO4
Scaffold Graph Node Bond Level c1ccc2c(c1)cnc1c3cc4c(cc3ccc21)OCO4
Prediction Swissadme 0.0
Inchi Key GJJFWGQGJJGJEO-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.1052631578947368
Logs -6.52
Rotatable Bond Count 1.0
Logd 3.605
Synonyms decarine
Esol Class Moderately soluble
Functional Groups c1cOCO1, cO, cOC, cnc
Compound Name Decarine
Prediction Hob Swissadme 0.0
Exact Mass 319.084
Formal Charge 0.0
Monoisotopic Mass 319.084
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 319.3
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 -4.9043592
Inchi InChI=1S/C19H13NO4/c1-22-19-14-8-20-18-12(11(14)4-5-15(19)21)3-2-10-6-16-17(7-13(10)18)24-9-23-16/h2-8,21H,9H2,1H3
Smiles COC1=C(C=CC2=C3C=CC4=CC5=C(C=C4C3=NC=C21)OCO5)O
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_IN to/from Alchornea Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Amomum Daniellii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Atalantia Wightii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Balanophora Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Bauhinia Retusa (Plant) Rel Props:Source_db:npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Corydalis Persica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Corynanthe Pachyceras (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Cota Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Cynoglossum Amabile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Euodia Glabrifolia (Plant) Rel Props:Reference:ISBN:9788185042084
  • 11. Outgoing r'ship FOUND_IN to/from Glycosmis Pseudoracemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Inula Grantioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Juniperus Horizontalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Lathyrus Tingitanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Peucedanum Oroselinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Plectranthus Caninus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Rauvolfia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Stachyurus Praecox (Plant) Rel Props:Source_db:npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Strychnos Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Tetradium Glabrifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Zanthoxylum Decaryi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Zanthoxylum Nitidum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19551734
  • 23. Outgoing r'ship FOUND_IN to/from Zanthoxylum Planispinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Zanthoxylum Syncarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Zanthoxylum Tetraspermum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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