Oplodiol
PubChem CID: 12313756
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| Compound Synonyms | Oplodiol, 13902-62-0, (-)-Oplodiol, CHEBI:132903, (1R,4S,4aR,8aR)-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalene-1,4-diol, 1,4-Naphthalenediol, 1,2,3,4,4a,5,8,8a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1S,4R,4aR,8aR)-, (1S)-1,2,3,4,4A,5,8,8AALPHA-OCTAHYDRO-1,4ABETA-DIMETHYL-7-ISOPROPYL-1,4BETA-NAPHTHALENEDIOL, (1S,4R,4aR,8aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene-1,4-diol, (1S,4R,4aR,8aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalene-1,4-diol, [1S-(1alpha,4alpha,4aalpha,8abeta)]-1,2,3,4,4a,5,8,8a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-1,4-naphthalenediol, (1S-(1alpha,4alpha,4Aalpha,8abeta))-1,2,3,4,4a,5,8,8a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-1,4-naphthalenediol, CHEMBL465432, DTXSID10911693, HY-N3130, AKOS032962269, DA-56475, FS-10325, CS-0023326, 1,4a-Dimethyl-7-(propan-2-yl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene-1,4-diol, 11046-45-0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | CCC=CC[C@@][C@@H]C6)[C@@]C)O)CC[C@H]6O))))))C)))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 334.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,4S,4aR,8aR)-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalene-1,4-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O2 |
| Scaffold Graph Node Bond Level | C1=CCC2CCCCC2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SOZSXJHFVBBAOY-TUVASFSCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.328 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.581 |
| Synonyms | eudesm-7-en-1b,4β-diol(oplodiol), oplodiol |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | Oplodiol |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.7639002 |
| Inchi | InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3)12(9-11)15(4,17)8-6-13(14)16/h5,10,12-13,16-17H,6-9H2,1-4H3/t12-,13-,14-,15+/m1/s1 |
| Smiles | CC(C)C1=CC[C@]2([C@@H](CC[C@]([C@@H]2C1)(C)O)O)C |
| 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 Artemisia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Breonia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Campylotropis Hirtella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ceropegia Dichotoma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cheilanthes Farinosa (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Chimonanthus Praecox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Crinum Moorei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Crotalaria Candicans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Dendrobium Loddigesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Distephanus Angulifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Eria Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Eucalyptus Apodophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Glycosmis Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Gypsophila Perfoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Hedychium Spicatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Homalomena Aromatica (Plant) Rel Props:Source_db:npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Homalomena Occulta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Hypericum Polyanthemum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Juniperus Drupacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Magnolia Biondii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Mentha Cardiaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Ononis Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Pentaclethra Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Periploca Sepium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Plectranthus Myrianthus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Pterocaulon Virgatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Rhodiola Semenovii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Salvia Plebeia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Salvia Sessei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Sonneratia Caseolaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Stephania Zippeliana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Tristania Conferta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Vernonia Cistifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Veronica Polita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all