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Flindersine

PubChem CID: 68230

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Compound Synonyms Flindersine, 523-64-8, 2,2-dimethyl-6H-pyrano[3,2-c]quinolin-5-one, 6A8PD12CKP, ST044783, CHEBI:5094, 2,2-dimethyl-2,6-dihydro-5H-pyrano[3,2-c]quinolin-5-one, NSC-94655, 2,2-Dimethyl-2,6-dihydro-pyrano[3,2-c]quinolin-5-one, 2h-pyrano[3,2-c]quinolin-5-ol, 2,2-dimethyl-, UNII-6A8PD12CKP, NSC 94655, starbld0041951, FLINDERSINE [MI], Oprea1_017316, Oprea1_138192, MLS000071803, SCHEMBL3125149, 2,2-dimethyl-6-hydro-2H-pyrano[5,6-c]quinolin-5-one, CHEMBL1507844, PXNMNABLQWUMCX-UHFFFAOYSA-, DTXSID80200324, PXNMNABLQWUMCX-UHFFFAOYSA-N, HMS1648O08, HMS2303K10, NSC94655, STK722191, AKOS000635152, FF157195, SMR000009047, 5H-Pyrano[3, 2,6-dihydro-2,2-dimethyl-, Q5862594, F0722-8699, 2,2-DIMETHYL-2H,5H,6H-PYRANO[3,2-C]QUINOLIN-5-ONE, 2,6-Dihydro-2,2-dimethyl-5H-pyrano[3,2-c]-quinolin-5-one, 5H-Pyrano(3,2-c)quinolin-5-one, 2,6-dihydro-2,2-dimethyl-, 2,6-DIHYDRO-2,2-DIMETHYL-5H-PYRANO(3,2-C)QUINOLIN-5-ONE, 2,2'-DIMETHYL-.ALPHA.-PYRANO(5',6',3,4)-2(1H)-QUINOLONE, InChI=1/C14H13NO2/c1-14(2)8-7-10-12(17-14)9-5-3-4-6-11(9)15-13(10)16/h3-8H,1-2H3,(H,15,16)
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 38.3
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC2CCCCC2C2CCCCC12
Np Classifier Class Quinoline alkaloids
Deep Smiles O=c[nH]cccccc6cc%10C=CCO6)C)C
Heavy Atom Count 17.0
Classyfire Class Quinolines and derivatives
Scaffold Graph Node Level OC1NC2CCCCC2C2OCCCC12
Classyfire Subclass Quinolones and derivatives
Isotope Atom Count 0.0
Molecular Complexity 420.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P00811, Q99714, Q9NUW8, n.a.
Iupac Name 2,2-dimethyl-6H-pyrano[3,2-c]quinolin-5-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Target Id NPT149
Xlogp 2.0
Gsk 4 400 Rule True
Molecular Formula C14H13NO2
Scaffold Graph Node Bond Level O=c1[nH]c2ccccc2c2c1C=CCO2
Prediction Swissadme 0.0
Inchi Key PXNMNABLQWUMCX-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.2142857142857142
Logs -3.072
Rotatable Bond Count 0.0
Logd 3.169
Synonyms flindersine
Esol Class Soluble
Functional Groups c=O, cC=CC, cOC, c[nH]c
Compound Name Flindersine
Prediction Hob Swissadme 0.0
Exact Mass 227.095
Formal Charge 0.0
Monoisotopic Mass 227.095
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 227.26
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 -3.631024717647059
Inchi InChI=1S/C14H13NO2/c1-14(2)8-7-10-12(17-14)9-5-3-4-6-11(9)15-13(10)16/h3-8H,1-2H3,(H,15,16)
Smiles CC1(C=CC2=C(O1)C3=CC=CC=C3NC2=O)C
Nring 3.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Tryptophan alkaloids, Anthranilic acid alkaloids

  • 1. Outgoing r'ship FOUND_IN to/from Acronychia Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Agave Deserti (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Aglaia Pyramidata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Asclepias Subulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Bistorta Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Celastrus Monospermus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Conium Maculatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Eutrochium Purpureum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Haplophyllum Acutifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Hortonia Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Hosta Sieboldiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Inula Salsoloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Jacobaea Cannabifolia (Plant) Rel Props:Source_db:npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Morinda Coreia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Passiflora Morifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Sarcomelicope Glauca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Schrebera Swietenoides (Plant) Rel Props:Source_db:npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Senecio Gilliesi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Solanum Spirale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Sophora Leachiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Talipariti Tiliaceum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Vernonia Lilacina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Zanthoxylum Nitidum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19551734
  • 25. Outgoing r'ship FOUND_IN to/from Zanthoxylum Simulans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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