(1aS,2aS,6aR)-1a-(hydroxymethyl)-5-(4-methylpent-3-enyl)-2a,6a-dihydro-2H-oxireno[2,3-f][1]benzofuran-4,6-dione
PubChem CID: 101289824
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC3CC3C(C)C2C1 |
| Deep Smiles | OC[C@@]C[C@@H]OC=O)C=C5C=O)[C@@H]9O%10))))CCC=CC)C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Oxepanes |
| Scaffold Graph Node Level | OC1CC2C(CC3OC3C2O)O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 540.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1aS,2aS,6aR)-1a-(hydroxymethyl)-5-(4-methylpent-3-enyl)-2a,6a-dihydro-2H-oxireno[2,3-f][1]benzofuran-4,6-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O5 |
| Scaffold Graph Node Bond Level | O=C1C=C2C(=O)C3OC3CC2O1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KOAZVDFZCVBRBA-XEGUGMAKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -2.195 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.158 |
| Synonyms | paniculide-c |
| Esol Class | Very soluble |
| Functional Groups | CC1=C2C(=O)[C@@H]3O[C@]3(C)C[C@@H]2OC1=O, CC=C(C)C, CO |
| Compound Name | (1aS,2aS,6aR)-1a-(hydroxymethyl)-5-(4-methylpent-3-enyl)-2a,6a-dihydro-2H-oxireno[2,3-f][1]benzofuran-4,6-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 278.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 278.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.9314848 |
| Inchi | InChI=1S/C15H18O5/c1-8(2)4-3-5-9-11-10(19-14(9)18)6-15(7-16)13(20-15)12(11)17/h4,10,13,16H,3,5-7H2,1-2H3/t10-,13-,15-/m0/s1 |
| Smiles | CC(=CCCC1=C2[C@H](C[C@@]3([C@H](C2=O)O3)CO)OC1=O)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Acalypha Paniculata (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Acmella Paniculata (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Acypha Paniculata (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Afraegle Paniculata (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Andrographis Alata (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Andrographis Atropurpurea (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Andrographis Echioides (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Andrographis Elongata (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Andrographis Herba (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Andrographis Lineata (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Andrographis Macrobotrys (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Andrographis Nallamalayana (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Andrographis Neesiana (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Andrographis Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Andrographis Serpyllifolia (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Andrographis Viscosula (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Ardisia Paniculata (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Cassine Paniculata (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Coussarea Paniculata (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Crotalaria Paniculata (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Dalbergia Lanceolaria (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Dbergia Paniculata (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Diospyros Paniculata (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Erycibe Paniculata (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Flemingia Paniculata (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Gymnacranthera Paniculata (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Hydrangea Paniculata (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Ipomoea Paniculata (Plant) Rel Props:Reference: - 29. Outgoing r'ship
FOUND_INto/from Jacquemontia Paniculata (Plant) Rel Props:Reference: - 30. Outgoing r'ship
FOUND_INto/from Justicia Paniculata (Plant) Rel Props:Reference: - 31. Outgoing r'ship
FOUND_INto/from Koelreuteria Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Meconopsis Paniculata (Plant) Rel Props:Reference: - 33. Outgoing r'ship
FOUND_INto/from Microcos Paniculata (Plant) Rel Props:Reference: - 34. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Reference: - 35. Outgoing r'ship
FOUND_INto/from Onosma Paniculata (Plant) Rel Props:Reference: - 36. Outgoing r'ship
FOUND_INto/from Ostodes Paniculata (Plant) Rel Props:Reference: - 37. Outgoing r'ship
FOUND_INto/from Oxyspora Paniculata (Plant) Rel Props:Reference: - 38. Outgoing r'ship
FOUND_INto/from Porana Paniculata (Plant) Rel Props:Reference: - 39. Outgoing r'ship
FOUND_INto/from Sasa Paniculata (Plant) Rel Props:Reference: - 40. Outgoing r'ship
FOUND_INto/from Spilanthes Paniculata (Plant) Rel Props:Reference: - 41. Outgoing r'ship
FOUND_INto/from Stevia Paniculata (Plant) Rel Props:Reference: - 42. Outgoing r'ship
FOUND_INto/from Swertia Paniculata (Plant) Rel Props:Reference: - 43. Outgoing r'ship
FOUND_INto/from Symplocos Paniculata (Plant) Rel Props:Reference: - 44. Outgoing r'ship
FOUND_INto/from Terminalia Paniculata (Plant) Rel Props:Reference: - 45. Outgoing r'ship
FOUND_INto/from Vitex Paniculata (Plant) Rel Props:Reference: - 46. Outgoing r'ship
FOUND_INto/from Wendlandia Paniculata (Plant) Rel Props:Reference: