Verbenol
PubChem CID: 61126
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | VERBENOL, 473-67-6, Berbenol, 4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-ol, d-Verbenol, 2-Pinen-4-ol, (E)-verbenol, Pinen-4-ol, cis-Verbenol, FEMA No. 3594, EINECS 207-470-8, (+)-Verbenol, UNII-G0F32F922S, 4,6,6-Trimethylbicyclo(3.1.1)hept-3-en-2-ol, 4-Hydroxy-2,6,6-trimethylbicyclo(3.1.1)hept-2-ene, 2-Pinen-4-ol (8CI), PINEN-4-O1, Bicyclo[3.1.1]hept-3-en-2-ol, 4,6,6-trimethyl-, 5416-53-5, DTXSID2042511, FEMA 3594, G0F32F922S, NSC44159, Bicyclo(3.1.1)hept-3-en-2-ol, 4,6,6-trimethyl-, NSC-408848, (1S)-(+)-Cis-verbenol, 4,6,6-Trimethyl-Bicyclo(3.1.1)hept-3-en-2-ol, 4,6,6-Trimethyl-bicyclo[3,1,1]hept-3-en-2-ol, 4,6,6-trimethyl-bicyclo[3.1.1]hept-3-en-2-ol, 4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-ol, 9CI, (-)-trans-Verbenol, (-)-(Z)-Verbenol, 4,6,6-Trimethyl-bicyclo(3,1,1)hept-3-en-2-ol, 4,6,6-Trimethylbicyclo(3.1.1)hept-3-en-2-ol, 9ci, Verbenols, NSC-6833, 4,7,7-TRIMETHYLBICYCLO[3.1.1]HEPT-3-EN-2-OL, VERBENOL [FHFI], NCIOpen2_000769, (+/-)-VERBENOL, SCHEMBL247526, DTXCID0022511, VERBENOL, (+/-)-, NSC6833, (1S-(1.alpha.,2.beta.,5.alpha.))-4,6,6-Trimethylbicyclo(3.1.1)hept-3-en-2-ol, CHEBI:167399, NSC74539, UAA89002, XAA33908, MFCD00001340, NSC-44159, NSC-74539, NSC408848, AKOS024365333, FV164125, DB-044683, NS00013255, F76316, Q2514085, Bicyclo(3.1.1)hept-3-en-2-ol, 4,6,6-trimethyl- (9CI) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC(C1)C2 |
| Np Classifier Class | Pinane monoterpenoids |
| Deep Smiles | CC=CCO)CCC6C4C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Description | Flavouring ingredient. Verbenol is found in many foods, some of which are hyssop, rosemary, spearmint, and wild celery. |
| Scaffold Graph Node Level | C1CC2CC(C1)C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 215.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.6 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | C1=CC2CC(C1)C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WONIGEXYPVIKFS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -4.278 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.485 |
| Synonyms | (+)-verbenol, (e)-verbenol, (s)-cis-verbenol, 2-Pinen-4-ol (8CI), 4-Hydroxy-2,6,6-trimethylbicyclo(3.1.1)hept-2-ene, 4,6,6-Trimethyl-bicyclo(3.1.1)hept-3-en-2-ol, 4,6,6-Trimethyl-bicyclo[3,1,1]hept-3-en-2-ol, 4,6,6-Trimethyl-bicyclo[3.1.1]hept-3-en-2-ol, 4,6,6-Trimethylbicyclo(3.1.1)hept-3-en-2-ol, 4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-ol, 4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-ol, 9CI, Berbenol, Bicyclo(3.1.1)hept-3-en-2-ol, 4,6,6-trimethyl-, Bicyclo(3.1.1)hept-3-en-2-ol, 4,6,6-trimethyl- (9CI), Bicyclo[3.1.1]hept-3-en-2-ol, 4,6,6-trimethyl-, D-verbenol, FEMA 3594, PINEN-4-O1, Pinen-4-ol, Trans-verbenol, Verbenol, (+)-Verbenol, (e)-Verbenol, (S)-cis-Verbenol, 2-Pinen-4-ol (8ci), 4,6,6-trimethylbicyclo(3.1.1)Hept-3-en-2-ol, 4,6,6-trimethylbicyclo[3.1.1]Hept-3-en-2-ol, 4,6,6-trimethylbicyclo[3.1.1]Hept-3-en-2-ol, 9ci, bicyclo(3.1.1)Hept-3-en-2-ol, 4,6,6-trimethyl- (9ci), D-Verbenol, trans-Verbenol, Verbenol, (1S-(1alpha,2beta,5alpha))-isomer, Verbenol, (1alpha,2alpha,5alpha)-isomer, Verbenol, (1R-(1alpha,2beta,5alpha))-isomer, Verbenol, (1S-(1alpha,2alpha,5alpha))-isomer, Verbenol, (1R-(1alpha,2alpha,5alpha))-isomer, Verbenol, (1alpha,2beta,5alpha)-isomer, verbenol, verbenol (?) |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | Verbenol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 152.12 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 152.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 152.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.7746694 |
| Inchi | InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3 |
| Smiles | CC1=CC(C2CC1C2(C)C)O |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Bicyclic monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aloysia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700326 - 2. Outgoing r'ship
FOUND_INto/from Aloysia Gratissima (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700326 - 3. Outgoing r'ship
FOUND_INto/from Alpinia Malaccensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1374216 - 4. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Boswellia Sacra (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700833 - 9. Outgoing r'ship
FOUND_INto/from Caesalpinia Decapetala (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2012.703475 - 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 Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643716 - 14. Outgoing r'ship
FOUND_INto/from Citrus Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Citrus Paradisi (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643716 - 16. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643716 - 17. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Cymbopogon Citratus (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199801/02)13:1<29::aid-ffj682>3.0.co;2-s - 24. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Dysphania Ambrosioides (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1588171 - 26. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199701)12:1<15::aid-ffj604>3.0.co;2-5 - 27. Outgoing r'ship
FOUND_INto/from Eugenia Uniflora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698270 - 28. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Hyssopus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1292 - 31. Outgoing r'ship
FOUND_INto/from Lavandula Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3145 - 32. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700111 - 34. Outgoing r'ship
FOUND_INto/from Mentha Longifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1108246 - 35. Outgoing r'ship
FOUND_INto/from Mentha Rotundifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.854507 - 36. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:fooddb_chem_all - 37. Outgoing r'ship
FOUND_INto/from Pimenta Racemosa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100506 - 38. Outgoing r'ship
FOUND_INto/from Pinus Merkusii (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1609 - 39. Outgoing r'ship
FOUND_INto/from Pinus Taeda (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1609 - 40. Outgoing r'ship
FOUND_INto/from Piper Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Pistacia Chinensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060313 - 42. Outgoing r'ship
FOUND_INto/from Pistacia Khinjuk (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060313 - 43. Outgoing r'ship
FOUND_INto/from Pistacia Lentiscus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1878 - 44. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all - 45. Outgoing r'ship
FOUND_INto/from Schizonepeta Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 46. Outgoing r'ship
FOUND_INto/from Sphagneticola Calendulacea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698931 - 47. Outgoing r'ship
FOUND_INto/from Tagetes Minuta (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1358 - 48. Outgoing r'ship
FOUND_INto/from Tetraclinis Articulata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1076739 - 49. Outgoing r'ship
FOUND_INto/from Teucrium Polium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.935065 - 50. Outgoing r'ship
FOUND_INto/from Thymus Quinquecostatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 51. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 52. Outgoing r'ship
FOUND_INto/from Trachyspermum Ammi (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1383193 - 53. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 54. Outgoing r'ship
FOUND_INto/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all - 55. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 56. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all