Oplopanone
PubChem CID: 10466745
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| Compound Synonyms | Oplopanone, 1911-78-0, Oplopanon, (-)-Oplopanone, 1-[[(1S,3AALPHA,7ABETA)-OCTAHYDRO-4BETA-HYDROXY-4-METHYL-7BETA-ISOPROPYL-1H-INDEN]-1-YL]ETHANONE, 1-[(1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone, DTXSID80172633, 1-((1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl)ethanone, 10alpha-Hydroxyoplopan-4-one, 10I+--Hydroxyoplopan-4-one, CHEMBL4097977, DTXCID0095124, SCHEMBL25463571, HY-N3129, AKOS040762149, DA-69424, FS-10529, (-)-Oplopanone, 10-Hydroxyoplopan-4-one, CS-0023324, 1-((1S,3AR,4R,7S,7aS)-4-hydroxy-7-isopropyl-4-methyloctahydro-1H-inden-1-yl)ethan-1-one, 1-((1s,3ar,4r,7s,7as)-4-hydroxy-7-isopropyl-4-methyloctahydro-1h-inden-1-yl)ethanone, 1-[(1S,3AR,4R,7S,7AS)-4-HYDROXY-7-ISOPROPYL-4-METHYL-OCTAHYDROINDEN-1-YL]ETHANONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Oplopane sesquiterpenoids |
| Deep Smiles | CC[C@@H]CC[C@@][C@H][C@H]6[C@H]CC5))C=O)C)))))C)O)))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 310.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1-[(1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O2 |
| Scaffold Graph Node Bond Level | C1CCC2CCCC2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WLXJHVQYKOJBBN-NJVJYBDUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9333333333333332 |
| Logs | -3.187 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.494 |
| Synonyms | oplopanone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CO |
| Compound Name | Oplopanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.7987002 |
| Inchi | InChI=1S/C15H26O2/c1-9(2)11-7-8-15(4,17)13-6-5-12(10(3)16)14(11)13/h9,11-14,17H,5-8H2,1-4H3/t11-,12+,13+,14+,15+/m0/s1 |
| Smiles | CC(C)[C@@H]1CC[C@@]([C@H]2[C@H]1[C@H](CC2)C(=O)C)(C)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Acalypha Hispida (Plant) Rel Props:Reference:https://doi.org/10.3923/ip.2011.144.148 - 2. Outgoing r'ship
FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150216 - 3. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Actinidia Deliciosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Agastache Rugosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698139 - 6. Outgoing r'ship
FOUND_INto/from Agathosma Betulina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Aglaia Lawii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Aloysia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9698610 - 9. Outgoing r'ship
FOUND_INto/from Alpinia Oxyphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Amaioua Guianensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Arnica Montana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150216 - 12. Outgoing r'ship
FOUND_INto/from Arnica Sachalinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Artemisia Absinthium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150216 - 14. Outgoing r'ship
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FOUND_INto/from Calanthe Arisanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Calendula Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9698610 - 21. Outgoing r'ship
FOUND_INto/from Campylotropis Hirtella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
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FOUND_INto/from Choisya Arizonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
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FOUND_INto/from Clausena Lansium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Clinopodium Bolivianum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199801/02)13:1<1::aid-ffj672>3.0.co;2-4 - 29. Outgoing r'ship
FOUND_INto/from Clinopodium Gilliesii (Plant) Rel Props:Reference:https://doi.org/10.1002/1099-1026(200011/12)15:6<377::aid-ffj926>3.0.co;2-p - 30. Outgoing r'ship
FOUND_INto/from Commiphora Myrrha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Crinum Moorei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Crotalaria Candicans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
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FOUND_INto/from Dendrobium Loddigesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
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FOUND_INto/from Dittrichia Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1258 - 38. Outgoing r'ship
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FOUND_INto/from Ficus Indica (Plant) Rel Props:Source_db:npass_chem_all - 49. Outgoing r'ship
FOUND_INto/from Glycosmis Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 50. Outgoing r'ship
FOUND_INto/from Gypsophila Perfoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 51. Outgoing r'ship
FOUND_INto/from Hedychium Spicatum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643819 - 52. Outgoing r'ship
FOUND_INto/from Hedychium Yunnanense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 53. Outgoing r'ship
FOUND_INto/from Homalomena Aromatica (Plant) Rel Props:Source_db:npass_chem_all - 54. Outgoing r'ship
FOUND_INto/from Hyacinthoides Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 55. Outgoing r'ship
FOUND_INto/from Hygrophila Polysperma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 56. Outgoing r'ship
FOUND_INto/from Hypericum Polyanthemum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 57. Outgoing r'ship
FOUND_INto/from Incarvillea Emodi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 58. Outgoing r'ship
FOUND_INto/from Inula Cuspidata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2014.891264 - 59. Outgoing r'ship
FOUND_INto/from Jasminum Sambac (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9698620 - 60. Outgoing r'ship
FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698345 - 61. Outgoing r'ship
FOUND_INto/from Juniperus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2005.10643434 - 62. Outgoing r'ship
FOUND_INto/from Juniperus Drupacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 63. Outgoing r'ship
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