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Bruceine D

PubChem CID: 122784

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Compound Synonyms Bruceine D, Brucein D, (1R,2R,3R,6R,8S,12S,13S,14R,15R,16S,17S)-2,3,12,15,16-pentahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione, 21499-66-1, NSC 318801, Picras-3-ene-2,16-dione, 13,20-epoxy-1,11,12,14,15-pentahydroxy-, (1beta,11beta,12alpha,15beta)-, CHEMBL477693, 5H-3,11c-beta-(Epoxymethano)phenanthro(10,1-bc)pyran-5,10(6a-beta-H)-dione, 1,2,3,3a,4,7,7a-alpha,11,11a,11b-alpha-decahydro-1-beta,2-alpha,3a-beta,4-beta,11-beta-pentahydroxy-3-alpha,8,11a-beta-trimethyl-, (-)-
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 154.0
Hydrogen Bond Donor Count 5.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CCC2CC3CC(C)CC4C5CCC(C2C1)C34CC5
Np Classifier Class Quassinoids
Deep Smiles CC=CC=O)[C@H][C@][C@H]6C[C@H]OC=O)[C@@H][C@@][C@@]6[C@@H]%10[C@@H]O)[C@@H][C@@]6OC7))C))O)))))O))O)))))))C))O
Heavy Atom Count 29.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1CCC2CC3OC(O)CC4C5CCC(C2C1)C34CO5
Classyfire Subclass Terpene lactones
Isotope Atom Count 0.0
Molecular Complexity 855.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 11.0
Uniprot Id n.a.
Iupac Name (1R,2R,3R,6R,8S,12S,13S,14R,15R,16S,17S)-2,3,12,15,16-pentahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione
Prediction Hob 1.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp -2.4
Gsk 4 400 Rule False
Molecular Formula C20H26O9
Scaffold Graph Node Bond Level O=C1C=CC2CC3OC(=O)CC4C5CCC(C2C1)C34CO5
Prediction Swissadme 0.0
Inchi Key JBDMZGKDLMGOFR-DFEKUIMESA-N
Silicos It Class Soluble
Fcsp3 0.8
Logs -3.627
Rotatable Bond Count 0.0
Logd -0.317
Synonyms brucein d, bruceine d
Esol Class Very soluble
Functional Groups CC(C)=CC(C)=O, CO, COC, COC(C)=O
Compound Name Bruceine D
Prediction Hob Swissadme 0.0
Exact Mass 410.158
Formal Charge 0.0
Monoisotopic Mass 410.158
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 410.4
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -0.859997800000001
Inchi InChI=1S/C20H26O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8,10-15,22-25,27H,5-6H2,1-3H3/t8-,10+,11+,12+,13+,14-,15-,17-,18-,19+,20+/m0/s1
Smiles CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)C)O)O)C)O
Nring 5.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Triterpenoids

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  • 2. Outgoing r'ship FOUND_IN to/from Arnica Mollis (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Bischofia Javanica (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Blumea Mollis (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Brucea Antidysenterica (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Brucea Mollis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Cassia Javanica (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Cissus Javanica (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Cnesmone Javanica (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Diospyros Mollis (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Elephantopus Mollis (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Emilia Javanica (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Eria Mollis (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Ficus Mollis (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Grewia Mollis (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Helianthus Mollis (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Hydrocotyle Javanica (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Ixora Javanica (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Jackiella Javanica (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Lagascea Mollis (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Lippia Javanica (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Minthostachys Mollis (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Oenanthe Javanica (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Parkia Javanica (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Pedicularis Mollis (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Picrasma Javanica (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Plectranthus Mollis (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Pulmonaria Mollis (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Quassia Indica (Plant) Rel Props:Reference:ISBN:9788172362461
  • 31. Outgoing r'ship FOUND_IN to/from Rhus Javanica (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Sambucus Javanica (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Sesbania Javanica (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Sophora Mollis (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Teramnus Mollis (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Thermopsis Mollis (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Wrightia Javanica (Plant) Rel Props:Reference:
  • 38. Outgoing r'ship FOUND_IN to/from Wyethia Mollis (Plant) Rel Props:Reference:
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