This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

Dicentrine

PubChem CID: 101300

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Compound Synonyms Dicentrine, 517-66-8, Dicentrin, d-Dicentrine, Eximine, O,N-Dimethyllitseferine, (+)-dicentrine, Dicentrine-(+), CCRIS 3806, UNII-J2ZGT5M0N7, J2ZGT5M0N7, 9,10-Dimethoxy-1,2-(methylenedioxy)aporphine, NSC 406035, BRN 0095476, 1,2-Methylenedioxy-9,10-dimethoxyaporphine, DICENTRINE [MI], NSC-406035, DICENTRINE, (+)-, CHEMBL464748, DICENTRINE D-FORM [MI], CHEBI:81079, DTXSID10199651, 4-27-00-06486 (Beilstein Handbook Reference), NSC406035, 6aalpha-Aporphine, 9,10-dimethoxy-1,2-(methylenedioxy)-, 9,10-Dimethoxy-1,2-(methylenedioxy)-6a.alpha.-aporphine, 6a-alpha-Aporphine, 9,10-dimethoxy-1,2-(methylenedioxy)-, (12S)-16,17-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene, 5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 6,7,7a,8-tetrahydro-10,11-dimethoxy-7-methyl-, (S)-, 10,11-Dimethoxy-7-methyl-6,7,7a,8-tetrahydro-5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline-, (S)-, 5H-BENZO(G)-1,3-BENZODIOXOLO(6,5,4-DE)QUINOLINE, 6,7,7A,8-TETRAHYDRO-10,11-DIMETHOXY-7-METHYL-, (7AS)-, 5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 6,7,7a,8-tetrahydro-10,11-dimethoxy-7-methyl-, (S)- (9CI), 5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline, 6,7,7a,8-tetrahydro-10,11-dimethoxy-7-methyl-, (S)-, (S)-Dicentrine, (12S)-16,17-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1(20),2(6),7,14,16,18-hexaene, 10,11-Dimethoxy-7-methyl-6,7,7a,8-tetrahydro-5H-(1,3)benzodioxolo(6,5,4-de)benzo(g)quinoline-, (S)-, DICENTRINE D-FORM, Dicentrine, (R)-isomer, (R)-(-)-Dicentrine, L-Dicentrine, NSC 251699, 9,2-(methylenedioxy)aporphine, SCHEMBL6369440, DTXCID70122142, HY-N6969, BDBM50306885, AKOS037514612, DA-72736, MS-25168, CS-0026026, NS00094624, C17426, Q15410930, 6a.alpha.-Aporphine,10-dimethoxy-1,2-(methylenedioxy)-, 9,10-DIMETHOXY-1,2-(METHYLENEDIOXY)-6AALPHA-APORPHINE, 6aalpha-Aporphine, 9,10-dimethoxy-1,2-(methylenedioxy)-(8CI), 5H-Benzo[g]-1,5,4-de]quinoline, 6,7,7a,8-tetrahydro-10,11-dimethoxy-7-methyl-, (S)-, 5H-1,3-Benzodioxolo(6,5,4-de)benzo(g)quinoline, 6,7,7a,8-tetrahydro-10,11-dimethoxy-7-methyl-, (7aS)-, 5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 6,7,7a,8-tetrahydro-10,11-dimethoxy-7-methyl-, (S)-(9CI)
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 40.2
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13
Np Classifier Class Aporphine alkaloids, Isoquinoline alkaloids
Deep Smiles COccc-ccOCOc5ccc9[C@H]Cc%13cc%17OC))))))NC)CC6
Heavy Atom Count 25.0
Classyfire Class Aporphines
Scaffold Graph Node Level C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31
Isotope Atom Count 0.0
Molecular Complexity 502.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id n.a., P24941
Iupac Name (12S)-16,17-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Xlogp 3.2
Gsk 4 400 Rule True
Molecular Formula C20H21NO4
Scaffold Graph Node Bond Level c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4
Prediction Swissadme 1.0
Inchi Key YJWBWQWUHVXPNC-AWEZNQCLSA-N
Silicos It Class Moderately soluble
Fcsp3 0.4
Logs -3.663
Rotatable Bond Count 2.0
Logd 2.923
Synonyms dicentrine
Esol Class Moderately soluble
Functional Groups CN(C)C, c1cOCO1, cOC
Compound Name Dicentrine
Prediction Hob Swissadme 1.0
Exact Mass 339.147
Formal Charge 0.0
Monoisotopic Mass 339.147
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 339.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.208624200000001
Inchi InChI=1S/C20H21NO4/c1-21-5-4-11-7-17-20(25-10-24-17)19-13-9-16(23-3)15(22-2)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/t14-/m0/s1
Smiles CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC(=C(C=C54)OC)OC)OCO3
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 Avena Fatua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Baptisia Australis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Breynia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Cassytha Filiformis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Cissampelos Pareira (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172360481; ISBN:9788172363130
  • 6. Outgoing r'ship FOUND_IN to/from Cyclea Peltata (Plant) Rel Props:Reference:ISBN:9788185042145
  • 7. Outgoing r'ship FOUND_IN to/from Fumaria Officinalis (Plant) Rel Props:Reference:ISBN:9788185042053
  • 8. Outgoing r'ship FOUND_IN to/from Helichrysum Fulvum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Iris Decora (Plant) Rel Props:Source_db:npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Litsea Deccanensis (Plant) Rel Props:Reference:ISBN:9770972795006
  • 11. Outgoing r'ship FOUND_IN to/from Litsea Nitida (Plant) Rel Props:Reference:ISBN:9770972795006
  • 12. Outgoing r'ship FOUND_IN to/from Phillyrea Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Piper Sylvaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Schisandra Nigra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Stephania Dicentrinifera (Plant) Rel Props:Source_db:npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Stephania Tetrandra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Verbena Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
Back to Browse   Back to Home