[(1S,2R,3S,4R)-2-hydroxy-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-1-yl] acetate
PubChem CID: 163047906
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,2R,3S,4R)-2-hydroxy-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-1-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C22H36O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HEUKTFJGHNRGIR-OJFNDAAESA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -3.338 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.192 |
| Compound Name | [(1S,2R,3S,4R)-2-hydroxy-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-1-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 364.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9783612 |
| Inchi | InChI=1S/C22H36O4/c1-8-21(6,25)12-13-22(7)14(2)18(24)19(26-15(3)23)17-16(22)10-9-11-20(17,4)5/h8,14,18-19,24-25H,1,9-13H2,2-7H3/t14-,18-,19+,21-,22-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H](C2=C([C@]1(C)CC[C@@](C)(C=C)O)CCCC2(C)C)OC(=O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abies Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Acrocomia Sclerocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Alkanna Hirsutissima (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Amsinckia Menziesii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Avrainvillea Nigricans (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Buddleja Variabilis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Calea Megacephala (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Cordyline Indivisa (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Corydalis Cornuta (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Delphinium Campylocentrum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Drypetes Roxburghii (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Eremophila Serrulata (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Grindelia Nana (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Hakea Saligna (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Haloxylon Salicornicum (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Leucanthemum Maximum (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Melaleuca Uncinata (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Mentha Pulegiformis (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Persea Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Phegopteris Bukoensis (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Picris Radicata (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Pinus Picea (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Piper Aequale (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Primula Hirsuta (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Rhododendron Ferrugineum (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Rodgersia Podophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Salvia Nubicola (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Scapania Nemorea (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Senecio Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Vallaris Solanacea (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Viscum Coloratum (Plant) Rel Props:Source_db:cmaup_ingredients - 32. Outgoing r'ship
FOUND_INto/from Vitex Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients