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Bulbocapnine

PubChem CID: 12441

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Compound Synonyms Bulbocapnine, 298-45-3, Bulbokaprin, (+)-Bulbocapnine, (S)-(+)-Bulbocapnine, O0TGI865QO, d-Bulbocapnine, CHEBI:3211, (S)-BULBOCAPNINE, EINECS 206-061-1, BULBOCAPNINE [MI], 4-Hydroxy-3-methoxy-5,6-methylenedioxy-aporphin, CHEMBL157912, 5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinolin-12-ol, 6,7,7a,8-tetrahydro-11-methoxy-7-methyl-, (S)-, DTXSID20183940, (12S)-17-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol, 6a-alpha-APORPHIN-11-OL, 10-METHOXY-1,2-(METHYLENEDIOXY)-, (7aS)-11-methoxy-7-methyl-6,7,7a,8-tetrahydro-5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-12-ol, UNII-O0TGI865QO, Bulbocapnin, (7aS)-11-methoxy-7-methyl-6,7,7a,8-tetrahydro-5H-(1,3)benzodioxolo(6,5,4-de)benzo(g)quinolin-12-ol, Buibocapnine hydrochloride, SCHEMBL678694, DTXCID60106431, LODGIKWNLDQZBM-LBPRGKRZSA-N, BDBM50016018, NSC785188, PDSP2_000621, AKOS000276822, FB65594, NSC-785188, NS00028785, C09367, Q1003526, (S)-11-methoxy-7-methyl-6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxolo[4'',5'':4,5]benzo[1,2,3-de]quinolin-12-ol, 11-Methoxy-7-methyl-6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxolo[4'',5'':4,5]benzo[1,2,3-de]quinolin-12-ol (Bulbocapnine), 206-061-1
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 51.2
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13
Np Classifier Class Aporphine alkaloids, Isoquinoline alkaloids
Deep Smiles COccccc-ccOCOc5ccc9[C@H]C%13)NC)CC6)))))))))))))c6O
Heavy Atom Count 24.0
Classyfire Class Aporphines
Scaffold Graph Node Level C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31
Isotope Atom Count 0.0
Molecular Complexity 488.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id P18901, P61169, n.a.
Iupac Name (12S)-17-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Xlogp 2.9
Gsk 4 400 Rule True
Molecular Formula C19H19NO4
Scaffold Graph Node Bond Level c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4
Prediction Swissadme 1.0
Inchi Key LODGIKWNLDQZBM-LBPRGKRZSA-N
Silicos It Class Moderately soluble
Fcsp3 0.3684210526315789
Logs -2.656
Rotatable Bond Count 1.0
Logd 2.664
Synonyms bulbocapnine
Esol Class Moderately soluble
Functional Groups CN(C)C, c1cOCO1, cO, cOC
Compound Name Bulbocapnine
Prediction Hob Swissadme 1.0
Exact Mass 325.131
Formal Charge 0.0
Monoisotopic Mass 325.131
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 325.4
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 -4.000856800000001
Inchi InChI=1S/C19H19NO4/c1-20-6-5-11-8-14-19(24-9-23-14)17-15(11)12(20)7-10-3-4-13(22-2)18(21)16(10)17/h3-4,8,12,21H,5-7,9H2,1-2H3/t12-/m0/s1
Smiles CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)OC)O)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 Cassytha Filiformis (Plant) Rel Props:Reference:ISBN:9788172363130
  • 3. Outgoing r'ship FOUND_IN to/from Cissampelos Pareira (Plant) Rel Props:Reference:ISBN:9788185042145
  • 4. Outgoing r'ship FOUND_IN to/from Corydalis Caucasica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Corydalis Cava (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Corydalis Decumbens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Corydalis Marschalliana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Corydalis Pallida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Corydalis Solida (Plant) Rel Props:Source_db:npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Corydalis Tuberosa (Plant) Rel Props:Source_db:npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Dicentra Canadensis (Plant) Rel Props:Reference:ISBN:9788172360481
  • 12. Outgoing r'ship FOUND_IN to/from Dovyalis Hebecarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Eremophila Oppositifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Fumaria Indica (Plant) Rel Props:Reference:ISBN:9788171360536
  • 15. Outgoing r'ship FOUND_IN to/from Fumaria Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Fumaria Parviflora (Plant) Rel Props:Reference:ISBN:9788185042138
  • 17. Outgoing r'ship FOUND_IN to/from Glaucium Flavum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Glaucium Pulchrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Helichrysum Fulvum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Hypecoum Pendulum (Plant) Rel Props:Reference:ISBN:9788172362300
  • 21. Outgoing r'ship FOUND_IN to/from Ixeris Repens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Lycopodium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Piper Sylvaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Taxillus Yadoriki (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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