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aristolactam BII

PubChem CID: 162739

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Compound Synonyms Aristolactam BII, 53948-09-7, Cepharanone B, Aristololactam bii, 1,2-dimethoxydibenzo[cd,f]indol-4(5h)-one, Dibenz[cd,f]indol-4(5H)-one, 1,2-dimethoxy-, 14,15-dimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one, Dibenz(cd,f)indol-4(5H)-one, 1,2-dimethoxy-, Alkaloid Y, from Schefferomitra subaequalis, Aristolactam B II, Aristolactam B11, Aristololactam B II, AristolactamBII, CHEMBL226772, DTXSID80968750, DCA94809, HY-N2893, AKOS028108642, 1,2-Dimethoxydibenzo[cd,f]indol-4-ol, FS-9995, DA-59786, CS-0023478, B0005-189390, 14,15-DIMETHOXY-10-AZATETRACYCLO[7.6.1.0(2),?.0(1)(2),(1)?]HEXADECA-1(16),2(7),3,5,8,12,14-HEPTAEN-11-ONE, 14,15-dimethoxy-10-azatetracyclo[7.6.1.0^{2,7.0^{12,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 47.6
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC2CC3CCCCC3C3CCCC1C23
Np Classifier Class Aporphine alkaloids
Deep Smiles COccOC))cccc6cccccc6cc%10NC%13=O
Heavy Atom Count 21.0
Classyfire Class Aristolactams
Scaffold Graph Node Level OC1NC2CC3CCCCC3C3CCCC1C23
Isotope Atom Count 0.0
Molecular Complexity 426.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a.
Iupac Name 14,15-dimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Xlogp 3.3
Gsk 4 400 Rule True
Molecular Formula C17H13NO3
Scaffold Graph Node Bond Level O=C1Nc2cc3ccccc3c3cccc1c23
Prediction Swissadme 0.0
Inchi Key YHQIYHDLBZXUON-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.1176470588235294
Logs -6.796
Rotatable Bond Count 2.0
Logd 3.137
Synonyms cepharanone b
Esol Class Moderately soluble
Functional Groups cNC(c)=O, cOC
Compound Name aristolactam BII
Prediction Hob Swissadme 0.0
Exact Mass 279.09
Formal Charge 0.0
Monoisotopic Mass 279.09
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 279.29
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 -4.434062333333333
Inchi InChI=1S/C17H13NO3/c1-20-13-8-11-14-12(18-17(11)19)7-9-5-3-4-6-10(9)15(14)16(13)21-2/h3-8H,1-2H3,(H,18,19)
Smiles COC1=C(C2=C3C(=C1)C(=O)NC3=CC4=CC=CC=C42)OC
Nring 4.0
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 Artemisia Coerulescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Couroupita Guianensis (Plant) Rel Props:Source_db:npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Fissistigma Oldhamii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Garcinia Gaudichaudii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Gentiana Makinoi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Hura Crepitans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Litsea Monopetala (Plant) Rel Props:Source_db:npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Metanarthecium Luteoviride (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Pandanus Tectorius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Piper Bantamense (Plant) Rel Props:Reference:ISBN:9788172362461
  • 13. Outgoing r'ship FOUND_IN to/from Piper Longum (Plant) Rel Props:Reference:ISBN:9788185042138
  • 14. Outgoing r'ship FOUND_IN to/from Piper Taiwanense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Sarcococca Saligna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Saururus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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