alpha-Cadinol
PubChem CID: 519662
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| Compound Synonyms | .alpha.-Cadinol, 4-Isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenol, .alpha.-Cadinol #2, Spectrum_000662, SpecPlus_000192, Spectrum2_000661, Spectrum3_001255, Spectrum4_001449, Spectrum5_000037, BSPBio_002790, KBioGR_001937, KBioSS_001142, SPECTRUM300055, DivK1c_006288, SPBio_000721, 4-Isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenol #, SCHEMBL14350495, KBio1_001232, KBio2_001142, KBio2_003710, KBio2_006278, KBio3_002290, DTXSID60862000, LHYHMMRYTDARSZ-UHFFFAOYSA-N, 1-Naphthalenol, 1,2,3,4,4a,7,8,8a-octahydro-1,6-dimethyl-4-(1-methylethyl)-, [1R-(1.alpha.,4.beta.,4a.beta.,8a.alpha.)]-, CCG-38564, SDCCGMLS-0066530.P001, NCGC00095576-01, NCGC00095576-02, SR-05000002463, SR-05000002463-1, 4-Isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol, 1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol, 81967-90-0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | CC=CCCCC6))CC)O)CCC6CC)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Juniperus communis (juniper). alpha-Cadinol is found in many foods, some of which are mugwort, spearmint, cloves, and common sage. |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 292.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1=CC2CCCCC2CC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LHYHMMRYTDARSZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.907 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.29 |
| Synonyms | a-Cadinol, alpha-Cadinol, Cadin-4-en-10-ol, L-alpha-cadinol, cadin-4-en-10-ol |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | alpha-Cadinol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| 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 | -3.2569064 |
| Inchi | InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3 |
| Smiles | CC1=CC2C(CCC(C2CC1)(C)O)C(C)C |
| Nring | 5.0 |
| 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 Acorus Calamus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Agastache Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Akebia Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Amomum Longiligulare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Amomum Villosum (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Amomum Xanthioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Anaphalis Margaritacea (Plant) Rel Props:Reference:https://doi.org/10.20959/wjpr201714-9923 - 11. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Artemisia Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all - 16. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 19. Outgoing r'ship
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FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1556745 - 22. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
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FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
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FOUND_INto/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
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FOUND_INto/from Euodia Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Euodia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Euodia Ruticarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Illicium Difengpi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
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FOUND_INto/from Laggera Pterodonta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Magnolia Biondii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
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FOUND_INto/from Magnolia Kobus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 45. Outgoing r'ship
FOUND_INto/from Magnolia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 46. Outgoing r'ship
FOUND_INto/from Magnolia Sprengeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 47. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 48. Outgoing r'ship
FOUND_INto/from Melissa Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 49. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 50. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 51. Outgoing r'ship
FOUND_INto/from Mentha Longifolia (Plant) Rel Props:Source_db:fooddb_chem_all - 52. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 53. Outgoing r'ship
FOUND_INto/from Mosla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 54. Outgoing r'ship
FOUND_INto/from Murraya Exotica (Plant) Rel Props:Source_db:npass_chem_all - 55. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 56. Outgoing r'ship
FOUND_INto/from Origanum Majorana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1264276 - 57. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 58. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 59. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 60. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 61. Outgoing r'ship
FOUND_INto/from Piper Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 62. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 63. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all - 64. Outgoing r'ship
FOUND_INto/from Schisandra Sphenanthera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 65. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 66. Outgoing r'ship
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FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 72. Outgoing r'ship
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FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:fooddb_chem_all