Terpin
PubChem CID: 6651
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| Compound Synonyms | TERPIN, p-Menthane-1,8-diol, trans-Terpin, 80-53-5, 565-48-0, cis-p-Menthan-1,8-diol, 1,8-Terpin, 4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol, 565-50-4, Terpin, trans-, cis-1,8-p-Menthanediol, trans-1,8-Terpin, trans-p-Menthan-1,8-diol, Terpene, NSC 403856, cis-4-Hydroxy-alpha,alpha,4-trimethylcyclohexanemethanol, Terpin trans-form [MI], trans-1,8-p-Menthanediol, trans-p-Menthane-1,8-diol, (Z)-terpin, Terpinol, NSC-403856, 4HW1S44T5G, MPF495B08R, Cyclohexanemethanol, 4-hydroxy-.alpha.,.alpha.,4-trimethyl-, DTXSID7023643, 4-(2-Hydroxypropan-2-yl)-1-methylcyclohexanol, NCGC00159414-02, 4-p-Menthan-1,8-diol, Dipenteneglycol, Terpin (VAN), Terpin [BAN], UNII-4HW1S44T5G, UNII-MPF495B08R, Terpinhydrat, trans_terpin, EINECS 201-288-2, EINECS 209-279-5, p-Mentha-1,8-diol, TERPIN [WHO-DD], TERPIN [MI], cis-p-Menthane-1,8-diol, EC 201-288-2, SCHEMBL19192, 4-Hydroxy-alpha,alpha,4-trimethylcyclohexanemethanol, DTXCID903643, SCHEMBL5377815, SCHEMBL9536260, CHEMBL1414114, CHEMBL1513871, CHEMBL1651998, Cyclohexanemethanol, 4-hydroxy-alpha,alpha,4-trimethyl-, CHEBI:134806, CHEBI:179539, DTXSID401031800, DTXSID501031803, Pharmakon1600-01506188, Cyclohexanemethanol, 4-hydroxy-alpha,alpha,4-trimethyl-, trans-, HY-N4324, Tox21_111646, BBL034665, NSC403856, NSC760418, STL356461, AKOS022099020, AKOS024348939, AKOS037514988, CAS-80-53-5, Cyclohexanemethanol,.alpha.,4-trimethyl-, NCGC00159414-01, NCGC00159414-03, NCGC00159414-04, NCGC00159414-05, NCGC00159414-06, NCGC00166136-01, AS-83272, DA-48919, NCI60_003817, PD132153, SID124892172, trans-Terpin, analytical standard, for GC, CS-0032749, NS00004546, NS00079759, T2344, G83071, SBI-0653368.0001, AB01563167_01, 4-(1-Hydroxy-1-methylethyl)-1-methylcyclohexanol, cis-4-Hydroxy-, A,, A,4-trimethylcyclohexanemethanol, TERPIN MONOHYDRATE IMPURITY D [EP IMPURITY], 4-(1-Hydroxy-1-methylethyl)-1-methylcyclohexanol #, BRD-K93396439-002-01-2, Q27259605, Q27284154, (1R,4R)-4-(2-HYDROXYPROPAN-2-YL)-1-METHYLCYCLOHEXAN-1-OL, CYCLOHEXANEMETHANOL, 4-HYDROXY-.ALPHA.,.ALPHA.,4-TRIMETHYL-, CIS-, CYCLOHEXANEMETHANOL, 4-HYDROXY-.ALPHA.,.ALPHA.,4-TRIMETHYL-, TRANS- |
|---|---|
| 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 | C1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids |
| Deep Smiles | CCO)CCCCC6))CO)C)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Prenol lipids |
| Description | Cis-p-menthane-1,8-diol, also known as terpin, titanium (+4) salt or terpin hydrate, is a member of the class of compounds known as menthane monoterpenoids. Menthane monoterpenoids are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Cis-p-menthane-1,8-diol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). Cis-p-menthane-1,8-diol is a bitter tasting compound found in herbs and spices, which makes cis-p-menthane-1,8-diol a potential biomarker for the consumption of this food product. Cis-p-menthane-1,8-diol exists in all eukaryotes, ranging from yeast to humans. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 155.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P0DTD1 |
| Iupac Name | 4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H20O2 |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RBNWAMSGVWEHFP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -0.549 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 1.058 |
| Synonyms | Emetine hydrochloride, trans-p-Menthan-1,8-diol, Terpin, titanium (+4) salt, Geranodyle, 2-(2'-Hydroxypropan-2'-yl)-5-methylcyclohexanol, 2-Hydroxy-alpha,alpha,4-trimethylcyclohexanemethanol, Terpin hydrate, Para-menthane-3,8-diol, Terpin, monohydrate(cis)-isomer, p-Menthane-1,8-diol, p-Menthane-3,8-diol, Terpin, 1,8-terpin, 1,8-terpin (isomer of above), p-menthane-1,8-diol |
| Esol Class | Very soluble |
| Functional Groups | CO |
| Compound Name | Terpin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 172.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 172.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.5917615999999999 |
| Inchi | InChI=1S/C10H20O2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h8,11-12H,4-7H2,1-3H3 |
| Smiles | CC1(CCC(CC1)C(C)(C)O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Menthane monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anacardium Occidentale (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Anchusa Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Caryopteris Mongholica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cedrus Deodara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Chromolaena Odorata (Plant) Rel Props:Reference:ISBN:9770972795006 - 7. Outgoing r'ship
FOUND_INto/from Corymbia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698798 - 8. Outgoing r'ship
FOUND_INto/from Dalbergia Rubiginosa (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Euphorbia Kansui (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Excoecaria Agallocha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all - 12. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Mappia Foetida (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Mesembryanthemum Tortuosum (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Satureja Atropatana (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Schisandra Sphenanthera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all