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Cepharadione A

PubChem CID: 94577

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Compound Synonyms Cepharadione A, 55610-01-0, 11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14,16,18-heptaene-9,10-dione, NSC 650435, E5UG6W56QW, NSC-650435, 5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline-5,6(7H)-dione, 7-methyl-, 5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline-5,6(7H)-dione, 7-methyl-, 7-Methyl-5H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline-5,6(7H)-dione, 9CI, 11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1,6,8(20),12,14,16,18-heptaene-9,10-dione, 7-Methyl-5H-benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline-5,6(7H)-dione, 9ci, 11-methyl-3,5-dioxa-11-azapentacyclo(10.7.1.0^(2,6).0^(8,20).0^(14,19))icosa-1,6,8(20),12,14,16,18-heptaene-9,10-dione, 11-methyl-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1(20),2(6),7,12,14,16,18-heptaene-9,10-dione, UNII-E5UG6W56QW, CHEMBL235921, DTXSID40970950, CHEBI:174924, RZIGKFTVXWUUCX-UHFFFAOYSA-N, GLXC-18047, FCA61001, HY-N3566, NSC650435, AKOS032948952, FS-8629, 5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline-5,6(7H)-dione, 7-methy l-, DA-51779, NCI60_017554, CS-0023852, 7-Methyl-5H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline-5,6(7H)-dione, 7-Methyl-2H,5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline-5,6(7H)-dione, 7-Methyl-5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline-5,6(7H)-dione #, 11-METHYL-3,5-DIOXA-11-AZAPENTACYCLO[10.7.1.0(2),?.0?,(2)?.0(1)?,(1)?]ICOSA-1(20),2(6),7,12,14(19),15,17-HEPTAENE-9,10-DIONE, 11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6.0^{8,20.0^{14,19]icosa-1(20),2(6),7,12,14,16,18-heptaene-9,10-dione
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 55.8
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC2CC3CCCCC3C3C4CCCC4CC(C1C)C23
Np Classifier Class Aporphine alkaloids
Deep Smiles O=CNC)cccccccc6cc%10cC%14=O))ccc6OCO5
Heavy Atom Count 23.0
Classyfire Class Aporphines
Description Alkaloid from Piper auritum (Veracruz pepper). Cepharadione A is found in herbs and spices.
Scaffold Graph Node Level OC1NC2CC3CCCCC3C3C4OCOC4CC(C1O)C23
Isotope Atom Count 0.0
Molecular Complexity 549.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14,16,18-heptaene-9,10-dione
Prediction Hob 1.0
Class Aporphines
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Xlogp 3.2
Superclass Alkaloids and derivatives
Gsk 4 400 Rule True
Molecular Formula C18H11NO4
Scaffold Graph Node Bond Level O=C1Nc2cc3ccccc3c3c4c(cc(c23)C1=O)OCO4
Prediction Swissadme 0.0
Inchi Key RZIGKFTVXWUUCX-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.1111111111111111
Logs -7.341
Rotatable Bond Count 0.0
State Solid
Logd 2.951
Synonyms 7-Methyl-5H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline-5,6(7H)-dione, 9CI, 7-Methyl-5H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline-5,6(7H)-dione, 9ci, Cepharadione a, cephaeradione a, cepharadione a
Esol Class Moderately soluble
Functional Groups c1cOCO1, cC(=O)C(=O)N(c)C
Compound Name Cepharadione A
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 305.069
Formal Charge 0.0
Monoisotopic Mass 305.069
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 305.3
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 -4.205526582608695
Inchi InChI=1S/C18H11NO4/c1-19-12-6-9-4-2-3-5-10(9)15-14(12)11(16(20)18(19)21)7-13-17(15)23-8-22-13/h2-7H,8H2,1H3
Smiles CN1C2=CC3=CC=CC=C3C4=C2C(=CC5=C4OCO5)C(=O)C1=O
Nring 5.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Aporphines
Np Classifier Superclass Tyrosine alkaloids

  • 1. Outgoing r'ship FOUND_IN to/from Ardisia Hortorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Aristolochia Indica (Plant) Rel Props:Reference:ISBN:9788185042114
  • 3. Outgoing r'ship FOUND_IN to/from Aristolochia Mollissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Artemisia Coerulescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Doronicum Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Euphorbia Characias (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Leibnitzia Anandria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Lithocarpus Haipinii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Oxytropis Lanata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Piper Caninum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Piper Longum (Plant) Rel Props:Reference:ISBN:9788185042138
  • 12. Outgoing r'ship FOUND_IN to/from Piper Nigrum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19809914
  • 13. Outgoing r'ship FOUND_IN to/from Piper Taiwanense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Populus Balsamifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Sphaerophysa Salsula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Strychnos Gossweileri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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