Guaiol
PubChem CID: 227829
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| Compound Synonyms | Guaiol, 489-86-1, (-)-Guaiol, Champacol, Guaiac alcohol, Champaca camphor, Guai-1(5)-en-11-ol, GUAIOL(-), 2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol, UNII-I7WP008A91, CHEBI:5552, I7WP008A91, EINECS 207-702-8, NSC 19941, NSC-19941, NSC19941, 5-Azulenemethanol, 1,2,3,4,5,6,7,8-octahydro-.alpha.,.alpha.,3,8-tetramethyl-, (3S,5R,8S)-, [3S-(3alpha,5alpha,8alpha)]-1,2,3,4,5,6,7,8-octahydro-alpha,alpha,3,8-tetramethyl-5-azulenemethanol, 2-((3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)propan-2-ol, Champacol, Guaiac alcohol, 5-Azulenemethanol, 1,2,3,4,5,6,7,8-octahydro-alpha,alpha,3,8-tetramethyl-, (3S,5R,8S)-, (3S-(3alpha,5alpha,8alpha))-1,2,3,4,5,6,7,8-octahydro-alpha,alpha,3,8-tetramethyl-5-azulenemethanol, MFCD00043336, Spectrum3_001870, GUAIOL [MI], (-)-Guaiol, 97%, BSPBio_003320, SCHEMBL114056, SPECTRUM1800009, CHEMBL226915, KBio3_002822, (-)-Guaiol, analytical standard, DTXSID40883399, TWVJWDMOZJXUID-SDDRHHMPSA-N, HY-N3980, AKOS040760436, Guaiol 100 microg/mL in Acetonitrile, CCG-208248, LMPR0103410007, (3R,6S,10S)-6,10,alpha,alpha-Tetramethylbicyclo[5.3.0]dec-1(7)-ene-3-methanol, 2-((3S,8S)-1,2,3,4,5,6,7,8-Octahydro-3,8-dimethylazulen-5-yl)propan-2-ol, NCGC00178142-01, FG183655, MS-23248, CS-0024560, NS00114035, C09676, E88593, SR-05000002468, Q5613321, SR-05000002468-1, 2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydro-azulen-5-yl)-propan-2-ol, (3S,5R,8S)-1,2,3,4,5,6,7,8-OCTAHYDRO-alpha,alpha3,8-TETRAMETHYL-5-AZULENEMETHANOL, (3S,5R,8S)-1,2,3,4,5,6,7,8-OCTAHYDRO-.ALPHA.,.ALPHA.3,8-TETRAMETHYL-5-AZULENEMETHANOL, 207-702-8, 5-Azulenemethanol,2,3,4,5,6,7,8-octahydro-.alpha.,.alpha.,3,8-tetramethyl-, [3S-(3.alpha.,5.alpha.,8.alpha.)]- |
|---|---|
| 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 | C1CCC2CCCC2CC1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | C[C@H]CC[C@H]CC=C7CC[C@@H]5C)))))))CO)C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCC2CC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 301.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1CCC2=C(CC1)CCC2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TWVJWDMOZJXUID-SDDRHHMPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -2.991 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.771 |
| Synonyms | champacol, guaiol, guaiol (tent.), guaiol*c |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C, CO |
| Compound Name | Guaiol |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.0868064 |
| Inchi | InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+/m0/s1 |
| Smiles | C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(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
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FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1431152 - 113. Outgoing r'ship
FOUND_INto/from Pterocarpus Macrocarpus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1278183 - 114. Outgoing r'ship
FOUND_INto/from Pycnocycla Aucherana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698967 - 115. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700989 - 116. Outgoing r'ship
FOUND_INto/from Salvia Hians (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643987 - 117. Outgoing r'ship
FOUND_INto/from Salvia Leucantha (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643756 - 118. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700989 - 119. Outgoing r'ship
FOUND_INto/from Salvia Palaestina (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1448 - 120. Outgoing r'ship
FOUND_INto/from Schinus Molle (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1294999 - 121. Outgoing r'ship
FOUND_INto/from Solidago Canadensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.901612 - 122. Outgoing r'ship
FOUND_INto/from Sphaeranthus Indicus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698961 - 123. Outgoing r'ship
FOUND_INto/from Syzygium Cumini (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1232608 - 124. Outgoing r'ship
FOUND_INto/from Tanacetum Cinerariifolium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643515 - 125. Outgoing r'ship
FOUND_INto/from Tanacetum Dolichophyllum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9712281 - 126. Outgoing r'ship
FOUND_INto/from Tanacetum Nubigenum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643659 - 127. Outgoing r'ship
FOUND_INto/from Tetradenia Riparia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3284 - 128. Outgoing r'ship
FOUND_INto/from Teucrium Polium (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1463 - 129. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699865 - 130. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 131. Outgoing r'ship
FOUND_INto/from Xylopia Aethiopica (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199607)11:4<245::aid-ffj583>3.0.co;2-k - 132. Outgoing r'ship
FOUND_INto/from Zanthoxylum Nitidum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699517 - 133. Outgoing r'ship
FOUND_INto/from Zanthoxylum Ovalifolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699517 - 134. Outgoing r'ship
FOUND_INto/from Zanthoxylum Rhetsa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699517 - 135. Outgoing r'ship
FOUND_INto/from Zataria Multiflora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701104 - 136. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 137. Outgoing r'ship
FOUND_INto/from Ziziphora Capitata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643774