Jatrophone
PubChem CID: 6325446
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Jatrophone, CHEBI:6086, Jatropha principle, NSC 135037, Jatrophon, (+)-Jatrophone, 29444-03-9, 2,3,7,8-Tetrahydro-2,5,8,8,12-pentamethyl-3alpha, 6-epoxy-3alphah-cyclopentacyclododecin-4,11-dione, 3a,6-Epoxy-3aH-cyclopentacyclododecene-4,11-dione, 2,3,7,8-tetrahydro-2,5,8,8,12-pentamethyl-, (2R-(2R*,3aR*,9E,12Z))-, 3abeta,6-Epoxy-3aH-cyclopentacyclododecin-4,11-dione, 2,3,7,8-tetrahydro-2alpha,5,8,8,12-pentamethyl-, (+)-, NSC-135037, (1R,3R,6Z,9E)-3,7,11,11,14-pentamethyl-16-oxatricyclo(11.2.1.01,5)hexadeca-4,6,9,13-tetraene-8,15-dione, (1R,3R,6Z,9E)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraene-8,15-dione, 3a,6-Epoxy-3aH-cyclopentacyclododecene-4,11-dione, 2,3,7,8-tetrahydro-2,5,8,8,12-pentamethyl-, [2R-(2R*,3aR*,9E,12Z)]-, Jatrophone, (+)-, R6ZN436TPE, CHEMBL2402276, C09120, Q27107043, (2R,3aR,9E,12Z)-2,3,7,8-Tetrahydro-2,5,8,8,12-pentamethyl-3a,6-epoxy-3aH-cyclopentacyclododecene-4,11-dione, 2,3,7,8-tetrahydro-2,5,8,8,12-pentamethyl-3 alpha, 6-epoxy-3 alphaH-cyclopentacyclododecin-4,11-dione, 3a,6-Epoxy-3aH-cyclopentacyclododecene-4,11-dione, 2,3,7,8-tetrahydro-2,5,8,8,12-pentamethyl-, (2R,3aR,9E,12Z)-, 3a,6-Epoxy-3aH-cyclopentacyclododecene-4,11-dione, 2,3,7,8-tetrahydro-2,5,8,8,12-pentamethyl-, (2R-(2R*,3aR*,9E,12Z))-(9CI), 3abeta,6-Epoxy-3aH-cyclopentacyclododecene-4,11-dione, 2,3,7,8-tetrahydro-2alpha,5,8,8,12-pentamethyl-, (+)-, 3abeta,6-Epoxy-3aH-cyclopentacyclododecin-4,11-dione, 2,3,7,8-tetrahydro-2alpha,5,8,8,12-pentamethyl-, (+)-(8CI) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC2CC(C)C3(CCCC3CC1)C2 |
| Np Classifier Class | Jatrophane diterpenoids |
| Deep Smiles | C[C@H]C=C[C@@]C5)OC=CC5=O))C))CC/C=CC=O)/C=C%11)/C)))))C)C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Dihydrofurans |
| Scaffold Graph Node Level | OC1CCCCC2CC(O)C3(CCCC3CC1)O2 |
| Classyfire Subclass | Furanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 715.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,3R,6Z,9E)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraene-8,15-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H24O3 |
| Scaffold Graph Node Bond Level | O=C1C=CCCC2=CC(=O)C3(CCC=C3C=C1)O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MJNNONLDVCCGCA-ZQHAHMAHSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5 |
| Logs | -4.271 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.694 |
| Synonyms | jatrophone |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=CC(=O)/C(C)=CC(C)=CC, CC1=C(C)C(=O)CO1 |
| Compound Name | Jatrophone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 312.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.133135800000001 |
| Inchi | InChI=1S/C20H24O3/c1-12-8-15-9-13(2)16(21)6-7-19(4,5)11-17-14(3)18(22)20(15,10-12)23-17/h6-9,12H,10-11H2,1-5H3/b7-6+,13-9-/t12-,20+/m0/s1 |
| Smiles | C[C@@H]1C[C@@]23C(=C1)/C=C(\C(=O)/C=C/C(CC(=C(C2=O)C)O3)(C)C)/C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Simplex (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Euphrasia Simplex (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Firmiana Simplex (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Jatropha Curcas (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Jatropha Glandulifera (Plant) Rel Props:Reference:ISBN:9788172360481 - 6. Outgoing r'ship
FOUND_INto/from Jatropha Gossypifolia (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Jatropha Gossypiifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Jatropha Heynei (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Jatropha Macrorhiza (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Jatropha Montana (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Jatropha Multifida (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Jatropha Nana (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Jatropha Podagrica (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Justicia Simplex (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Meniscium Simplex (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Phyllanthus Acidus (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Phyllanthus Acuminatus (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Phyllanthus Amarus (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Phyllanthus Asperulatus (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Phyllanthus Debilis (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Phyllanthus Distichus (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Phyllanthus Emblica (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Phyllanthus Flexuosus (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Phyllanthus Fraternus (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Phyllanthus Indofischeri (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Phyllanthus Kozhikodianus (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Phyllanthus Macraeki (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Phyllanthus Maderaspatensis (Plant) Rel Props:Reference: - 29. Outgoing r'ship
FOUND_INto/from Phyllanthus Missionis (Plant) Rel Props:Reference: - 30. Outgoing r'ship
FOUND_INto/from Phyllanthus Muellerianus (Plant) Rel Props:Reference: - 31. Outgoing r'ship
FOUND_INto/from Phyllanthus Mukherjeeanus (Plant) Rel Props:Reference: - 32. Outgoing r'ship
FOUND_INto/from Phyllanthus Multiflorus (Plant) Rel Props:Reference: - 33. Outgoing r'ship
FOUND_INto/from Phyllanthus Niruri (Plant) Rel Props:Reference: - 34. Outgoing r'ship
FOUND_INto/from Phyllanthus Oligospermus (Plant) Rel Props:Reference: - 35. Outgoing r'ship
FOUND_INto/from Phyllanthus Polyphyllus (Plant) Rel Props:Reference: - 36. Outgoing r'ship
FOUND_INto/from Phyllanthus Reticulatus (Plant) Rel Props:Reference: - 37. Outgoing r'ship
FOUND_INto/from Phyllanthus Rhamnoides (Plant) Rel Props:Reference: - 38. Outgoing r'ship
FOUND_INto/from Phyllanthus Rheedii (Plant) Rel Props:Reference: - 39. Outgoing r'ship
FOUND_INto/from Phyllanthus Simplex (Plant) Rel Props:Source_db:npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Phyllanthus Tenellus (Plant) Rel Props:Reference: - 41. Outgoing r'ship
FOUND_INto/from Phyllanthus Urinaria (Plant) Rel Props:Reference: - 42. Outgoing r'ship
FOUND_INto/from Phyllanthus Virgatus (Plant) Rel Props:Reference: - 43. Outgoing r'ship
FOUND_INto/from Phyllanthus Wightianus (Plant) Rel Props:Reference: - 44. Outgoing r'ship
FOUND_INto/from Pimelea Simplex (Plant) Rel Props:Reference: - 45. Outgoing r'ship
FOUND_INto/from Raukaua Simplex (Plant) Rel Props:Reference: - 46. Outgoing r'ship
FOUND_INto/from Tetraena Simplex (Plant) Rel Props:Reference: - 47. Outgoing r'ship
FOUND_INto/from Thalictrum Simplex (Plant) Rel Props:Reference: