(5Z)-5-[(2E,4E,6E,8E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-[(1S,2S,4R)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]ethenyl]furan-2-one
PubChem CID: 162896470
Connections displayed (default: 10).
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| Topological Polar Surface Area | 107.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5Z)-5-[(2E,4E,6E,8E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-[(1S,2S,4R)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]ethenyl]furan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C37H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NKLWCOIOKXMOKC-UGTXHSAHSA-N |
| Fcsp3 | 0.4864864864864865 |
| Logs | -5.127 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.441 |
| Compound Name | (5Z)-5-[(2E,4E,6E,8E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-[(1S,2S,4R)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]ethenyl]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 588.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 588.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 588.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 6.0 |
| Esol | -7.094967000000001 |
| Inchi | InChI=1S/C37H48O6/c1-25(15-16-32-27(3)20-29(38)22-34(32,4)5)13-11-9-10-12-14-26(2)19-31-21-28(33(40)43-31)17-18-37(42)35(6,7)23-30(39)24-36(37,8)41/h9-14,17-19,21,29-30,38-39,41-42H,20,22-24H2,1-8H3/b11-9+,12-10+,18-17+,25-13+,26-14+,31-19-/t29-,30-,36+,37+/m1/s1 |
| Smiles | CC1=C(C(C[C@@H](C1)O)(C)C)C#C/C(=C/C=C/C=C/C=C(\C)/C=C\2/C=C(C(=O)O2)/C=C/[C@]3([C@@](C[C@@H](CC3(C)C)O)(C)O)O)/C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 6.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Agave Aurea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ajuga Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Alstroemeria Revoluta (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Astragalus Tragacantha (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Baphia Nitida (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Callistemon Viminalis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Cissus Pallidiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Crataegus Davisii (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Crinum Erubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Cupressus Lawsoniana (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Emilia Sonchifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Encephalartos Altensteinii (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Eupatorium Havanense (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Euphorbia Kamerunica (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Euphorbia Marginata (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Excoecaria Oppositifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Gardenia Collinsae (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Grindelia Acutifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Gymnosporia Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Jungermannia Hyalina (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Kobresia Nepalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Ligularia Muliensis (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Litsea Aciculata (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Litsea Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Marrubium Alysson (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Melampodium Heterophyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Nuphar Lutea (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Pausinystalia Mayumbensis (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Pentzia Incana (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients - 32. Outgoing r'ship
FOUND_INto/from Prangos Pabularia (Plant) Rel Props:Source_db:cmaup_ingredients - 33. Outgoing r'ship
FOUND_INto/from Pronephrium Triphyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 34. Outgoing r'ship
FOUND_INto/from Selliguea Feei (Plant) Rel Props:Source_db:cmaup_ingredients - 35. Outgoing r'ship
FOUND_INto/from Shuteria Involucrata (Plant) Rel Props:Source_db:cmaup_ingredients - 36. Outgoing r'ship
FOUND_INto/from Simaba Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 37. Outgoing r'ship
FOUND_INto/from Stevia Chamaedrys (Plant) Rel Props:Source_db:cmaup_ingredients - 38. Outgoing r'ship
FOUND_INto/from Teucrium Oxylepis (Plant) Rel Props:Source_db:cmaup_ingredients - 39. Outgoing r'ship
FOUND_INto/from Trifolium Subterraneum (Plant) Rel Props:Source_db:cmaup_ingredients - 40. Outgoing r'ship
FOUND_INto/from Trillium Camschatcense (Plant) Rel Props:Source_db:cmaup_ingredients - 41. Outgoing r'ship
FOUND_INto/from Ursinia Abrotanifolia (Plant) Rel Props:Source_db:cmaup_ingredients