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Piperolactam A

PubChem CID: 3081016

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Compound Synonyms Piperolactam A, Aristolactam FI, 112501-42-5, Aristolactam F1, Dibenz[cd,f]indol-4(5H)-one, 1-hydroxy-2-methoxy-, 15-hydroxy-14-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one, 1-Hydroxy-2-methoxydibenz(cd,f)indol-4(5H)-one, 1-Hydroxy-2-methoxydibenz[cd,f]indol-4(5H)-one, Dibenz(cd,f)indol-4(5H)-one, 1-hydroxy-2-methoxy-, 1-Hydroxy-2-methoxydibenz[cd,f]indol-4(5H)-one, Aristololactam FI, 1-Hydroxy-2-methoxy-Dibenz(cd,f)indol-4(5H)-one, 1-Hydroxy-2-methoxy-Dibenz[cd,f]indol-4(5H)-one, CXQ3T84KLC, CHEMBL387864, DTXSID90150083, CHEBI:174488, HY-N2894, MEA50142, AKOS028108734, NCGC00385457-01, FS-10150, CS-0023479, F92851, 1-Hydroxy-2-methoxydibenzo[cd,f]indol-4(5H)-one, 1-Hydroxy-2-methoxydibenz[cd,f]indol-4(5H)-one, 9CI, B0005-189391, NCGC00385457-01_C16H11NO3_1-Hydroxy-2-methoxydibenzo[cd,f]indol-4(5H)-one, 14-Methoxy-15-oxidanyl-10-azatetracyclo(7.6.1.02,7.012,16)hexadeca-1(15),2,4,6,8,12(16),13-heptaen-11-one, 15-HYDROXY-14-METHOXY-10-AZATETRACYCLO[7.6.1.0(2),?.0(1)(2),(1)?]HEXADECA-1(16),2(7),3,5,8,12,14-HEPTAEN-11-ONE, 15-hydroxy-14-methoxy-10-azatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),2,4,6,8,12(16),13-heptaen-11-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 58.6
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC2CC3CCCCC3C3CCCC1C23
Np Classifier Class Aporphine alkaloids
Deep Smiles COcccC=O)Ncc5cc9O))cccccc6c%10
Heavy Atom Count 20.0
Classyfire Class Aristolactams
Description Alkaloid from roots of Piper longum (long pepper).
Scaffold Graph Node Level OC1NC2CC3CCCCC3C3CCCC1C23
Isotope Atom Count 0.0
Molecular Complexity 413.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a.
Iupac Name 15-hydroxy-14-methoxy-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
Class Phenanthrenes and derivatives
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Xlogp 3.0
Superclass Benzenoids
Subclass Phenanthrols
Gsk 4 400 Rule True
Molecular Formula C16H11NO3
Scaffold Graph Node Bond Level O=C1Nc2cc3ccccc3c3cccc1c23
Prediction Swissadme 0.0
Inchi Key KBGNBPGXVKPRQI-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.0625
Logs -5.64
Rotatable Bond Count 1.0
State Solid
Logd 2.917
Synonyms 1-Hydroxy-2-methoxy-dibenz(cd,F)indol-4(5H)-one, 1-Hydroxy-2-methoxy-dibenz[cd,F]indol-4(5H)-one, 1-Hydroxy-2-methoxydibenz(cd,f)indol-4(5H)-one, 1-Hydroxy-2-methoxydibenz[cd,f]indol-4(5H)-one, 9CI, Aristolactam F1, Dibenz(cd,f)indol-4(5H)-one, 1-hydroxy-2-methoxy-, Dibenz[cd,f]indol-4(5H)-one, 1-hydroxy-2-methoxy-, Piperolactam A, 1-Hydroxy-2-methoxy-dibenz(CD,F)indol-4(5H)-one, 1-Hydroxy-2-methoxy-dibenz[CD,F]indol-4(5H)-one, 1-Hydroxy-2-methoxydibenz(CD,F)indol-4(5H)-one, 1-Hydroxy-2-methoxydibenz[CD,F]indol-4(5H)-one, 9ci, Piperolactam a, piperolactam a
Substituent Name Phenanthrol, 1-naphthol, Naphthalene, Methoxyphenol, Isoindole or derivatives, Indole or derivatives, Anisole, Alkyl aryl ether, Cyclic carboximidic acid, Azacycle, Organoheterocyclic compound, Organic 1,3-dipolar compound, Propargyl-type 1,3-dipolar organic compound, Ether, Hydrocarbon derivative, Aromatic alcohol, Organooxygen compound, Organonitrogen compound, Aromatic heteropolycyclic compound
Esol Class Soluble
Functional Groups cNC(c)=O, cO, cOC
Compound Name Piperolactam A
Kingdom Organic compounds
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
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -4.2298615999999996
Inchi InChI=1S/C16H11NO3/c1-20-12-7-10-13-11(17-16(10)19)6-8-4-2-3-5-9(8)14(13)15(12)18/h2-7,18H,1H3,(H,17,19)
Smiles COC1=C(C2=C3C(=C1)C(=O)NC3=CC4=CC=CC=C42)O
Nring 4.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Aristolactams
Np Classifier Superclass Tyrosine alkaloids

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Vilmorini (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Coerulescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Asplenium Adiantum-Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Distemonanthus Benthamianus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Fissistigma Balansae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Fissistigma Oldhamii (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 Mortonia Palmeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Piper Attenuatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Piper Bantamense (Plant) Rel Props:Reference:ISBN:9788172362461
  • 11. Outgoing r'ship FOUND_IN to/from Piper Boehmeriaefolium (Plant) Rel Props:Source_db:npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Piper Hamiltonii (Plant) Rel Props:Source_db:npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Piper Longum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Piper Taiwanense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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