Clovanediol
PubChem CID: 15599878
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| Compound Synonyms | clovanediol, 2649-64-1, Clovane-2beta,9alpha-diol, (1S,2S,5S,8R,9R)-4,4,8-Trimethyltricyclo[6.3.1.01,5]dodecane-2,9-diol, 3813SSB4ES, CHEMBL465622, 3a,7-Methano-3ah-cyclopentacyclooctene-3,6-diol, decahydro-1,1,7-trimethyl-, (3S,3aS,6R,7R,9aS)-, (1S,2S,5S,8R,9R)-Clovane-2,9-diol, 2beta,9alpha-Clovanediol, UNII-3813SSB4ES, 2beta,9alpha-Dihydroxyclovane, SCHEMBL24176172, CHEBI:185268, DTXSID401318232, BDBM50241722, AKOS032962106, 2.BETA.,9.ALPHA.-CLOVANEDIOL, FS-9684, LMPR0103710001, CLOVANE-2.BETA.,9.ALPHA.-DIOL, 2.BETA.,9.ALPHA.-DIHYDROXYCLOVANE, (1S,4R,5R,8S,9S)-clovane-5,9-diol, CS-0023927, Q27256718, 2,9-Clovanediol, 2,9-Dihydroxyclovane, Clovane-2,9-diol, (1S,2S,5S,8R,9R)-4,4,8-trimethyltricyclo[6.3.1.0?,?]dodecane-2,9-diol, 3a,7-Methano-3aH-cyclopentacyclooctene-3,6-diol, 1,2,3,4,5,6,7,8,9,9a-decahydro-1,1,7-trimethyl-, 3A,7-METHANO-3AH-CYCLOPENTACYCLOOCTENE-3,6-DIOL, DECAHYDRO-1,1,7-TRIMETHYL-, (3S-(3.ALPHA.,3A.BETA.,6.BETA.,7.BETA.,9A.ALPHA.))-, 3a,7-Methano-3ah-cyclopentacyclooctene-3,6-diol, decahydro-1,1,7-trimethyl-, (3S-(3alpha,3abeta,6beta,7beta,9aalpha))- |
|---|---|
| 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 | C1CC2CCC3CCCC3(C1)C2 |
| Np Classifier Class | Clovane sesquiterpenoids |
| Deep Smiles | O[C@H]CC[C@H][C@@]5CC[C@H][C@]C6)C)CC8)))O))))))C)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CCC3CCCC3(C1)C2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 338.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P81908 |
| Iupac Name | (1S,2S,5S,8R,9R)-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecane-2,9-diol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O2 |
| Scaffold Graph Node Bond Level | C1CC2CCC3CCCC3(C1)C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BWXJQHJHGMZLBT-OEMOEHNSSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -2.139 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.608 |
| Synonyms | clovanediol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | Clovanediol |
| Prediction Hob Swissadme | 0.0 |
| 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 | -3.1134002 |
| Inchi | InChI=1S/C15H26O2/c1-13(2)8-12(17)15-7-5-11(16)14(3,9-15)6-4-10(13)15/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12-,14+,15-/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@](C1)(CC[C@H]2O)[C@H](CC3(C)C)O |
| Nring | 3.0 |
| 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 Acer Okamotoanum (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Acer Pictum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Achyrocline Bogotensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Alstonia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aphanamixis Polystachya (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Asclepias Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Aspilia Hispida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Callicarpa Bodinieri (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Chamaemelum Fuscatum (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Chukrasia Tabularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Corydalis Flabellata (Plant) Rel Props:Source_db:npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Cynanchum Auriculatum (Plant) Rel Props:Source_db:npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Dalea Versicolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Dasymaschalon Blumei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Dipterocarpus Gracilis (Plant) Rel Props:Reference:ISBN:9770972795006 - 18. Outgoing r'ship
FOUND_INto/from Eucalyptus Polyanthemos (Plant) Rel Props:Source_db:npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Eupatorium Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Isodon Adenolomus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Laburnum Anagyroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Lysimachia Clethroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Manilkara Hexandra (Plant) Rel Props:Source_db:npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Mimosa Tenuiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Paeonia Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Phaulopsis Imbricata (Plant) Rel Props:Source_db:npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Salvia Cana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Scutellaria Albida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Scutellaria Scandens (Plant) Rel Props:Reference:ISBN:9788185042145 - 30. Outgoing r'ship
FOUND_INto/from Senecio Fuertesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Senna Sophera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Sideritis Cystosiphon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Stachys Tuberifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Thalictrum Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Trapa Bispinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Tylophora Atrofolliculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Verbesina Virgata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all