(2S,5S)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methylcyclohexan-1-one
PubChem CID: 10867057
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids |
| Deep Smiles | OC[C@][C@H]CC[C@@H]C=O)C6))C)))))O)C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 202.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,5S)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methylcyclohexan-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O3 |
| Scaffold Graph Node Bond Level | O=C1CCCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JICIVEUAPHTTNP-OYNCUSHFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9 |
| Logs | 0.257 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.682 |
| Synonyms | (1s,4s,8s)-8,9-dihydroxytetrahydrocarvone |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CO |
| Compound Name | (2S,5S)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methylcyclohexan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 186.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 186.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 186.25 |
| 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 | -0.9320561999999998 |
| Inchi | InChI=1S/C10H18O3/c1-7-3-4-8(5-9(7)12)10(2,13)6-11/h7-8,11,13H,3-6H2,1-2H3/t7-,8-,10+/m0/s1 |
| Smiles | C[C@H]1CC[C@@H](CC1=O)[C@@](C)(CO)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anethum Sowa (Plant) Rel Props:Reference:ISBN:9788171360536 - 3. Outgoing r'ship
FOUND_INto/from Artemisia Dracunculus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Astilbe Koreana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Boronia Muelleri (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Cassia Carnaval (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Colchicum Macedonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Coprosma Acerosa (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Coptis Deltoidea (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Cranfillia Vulcanica (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Dalbergia Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Dicliptera Riparia (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Dillenia Papuana (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Euphorbia Caducifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Ficus Elastica (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Hypericum Papuanum (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Ilex Kaushue (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Inula Thapsoides (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Kaunia Arbuscularis (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
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FOUND_INto/from Persicaria Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Posoqueria Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
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FOUND_INto/from Solanum Torvum (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
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FOUND_INto/from Trifolium Pratense (Plant) Rel Props:Source_db:cmaup_ingredients - 34. Outgoing r'ship
FOUND_INto/from Tylophora Flava (Plant) Rel Props:Source_db:cmaup_ingredients - 35. Outgoing r'ship
FOUND_INto/from Wunderlichia Mirabilis (Plant) Rel Props:Source_db:cmaup_ingredients - 36. Outgoing r'ship
FOUND_INto/from Zilla Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients