Geosmin
PubChem CID: 29746
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| Compound Synonyms | GEOSMIN, 19700-21-1, (-)-geosmin, UNII-MYW912WXJ4, EINECS 243-239-8, MYW912WXJ4, CHEBI:46702, Octahydro-4alpha,8abeta-dimethyl-4aalpha(2H)-naphthol, trans-1,10-dimethyl-trans-decalol, GEOSMIN [MI], trans-1,10-Dimethyl-trans-9-decalol, 1,10-Dimethyl-9-decalol, (4S,4aS,8aR)-4,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol, (4S-(4alpha,4aalpha,8abeta))-Octahydro-4,8a-dimethyl-4a(2H)-naphthol, rac Geosmin, (4S,4aS,8aR)-4,8a-dimethyloctahydronaphthalen-4a(2H)-ol, FEMA NO. 4682, 4a(2H)-Naphthalenol, octahydro-4,8a-dimethyl-, [4S-(4.alpha.,4a.alpha.,8a.beta.)]-, (4S,4aS,8aR)-Octahydro-4,8a-dimethyl-4a(2H)-naphthalenol, 4a-alpha-(2H)-Naphthol, octahydro-4-alpha,8a-beta-dimethyl-, 4a(2H)-Naphthalenol, octahydro-4,8a-dimethyl-,(4.alpha.,4a.alpha.,8a.beta.)-, 4a(2H)-Naphthalenol, octahydro-4,8a-dimethyl-, (4S-(4-alpha,4a-alpha,8a-beta))-, 4,8A-DIMETHYLOCTAHYDRONAPHTHALEN-4A(2H)-OL, (4S,4aS,8aR)-4,8a-dimethyl-decahydronaphthalen-4a-ol, 4a-.alpha.-(2H)-Naphthol, octahydro-4-.alpha.,8a-.beta.-dimethyl-, [4S-(4alpha,4aalpha,8abeta)]-octahydro-4,8a-dimethyl-4a(2H)-naphthol, Geosmin Solution in Methanol, 100ug/mL, (+/-)-Geosmin, CCRIS 6592, 11,12,13-Trinor-5-eudesmanol, 4,8a-Dimethyloctahydro-4a(2H)-naphthalenol, 4,8a-Dimethyloctahydro-4a(2H)-naphthalenol #, 4,8alpha-dimethyl-octahydro-naphthalen-4alpha-ol, Octahydro-4,8a-dimethyl-4a(2H)-naphthalenol, 9CI, 39 - Geosmin and MIB, SCHEMBL50009, rel-(4R,4aR,8aS)-4,8a-Dimethyloctahydronaphthalen-4a(2H)-ol, CHEMBL2374043, CHEBI:46703, DTXSID801024112, MSK005063-100M, 4a(2H)-Naphthalenol, octahydro-4,8a-dimethyl-, (4S-(4alpha,4aalpha,8abeta))-, NCGC00165950-01, (+/-)-Geosmin 10 microg/mL in Methanol, 1ST005063-100M, (+/-)-Geosmin 100 microg/mL in Methanol, NS00122563, Q420233, 4a-alpha-(2H)-Naphthol, octahydro-4-alpha,8a-beta-dimethyl-(8CI), 4a(2H)-Naphthalenol, octahydro-4,8a-dimethyl-,(4alpha,4aalpha,8abeta)- |
|---|---|
| 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 | Eudesmane sesquiterpenoids, Noreudesmane sesquiterpenoids |
| Deep Smiles | C[C@H]CCC[C@@][C@]6O)CCCC6)))))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 201.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P02791, P27695 |
| Iupac Name | (4S,4aS,8aR)-4,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H22O |
| Scaffold Graph Node Bond Level | C1CCC2CCCCC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JLPUXFOGCDVKGO-TUAOUCFPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -3.161 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.631 |
| Synonyms | geosmin, geosmin,(-)- |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | Geosmin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 182.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 182.3 |
| 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 | -3.0430034 |
| Inchi | InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,11+,12-/m0/s1 |
| Smiles | C[C@H]1CCC[C@@]2([C@@]1(CCCC2)O)C |
| 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
FOUND_INto/from Chrysopogon Zizanioides (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Reference:https://doi.org/10.1002/1099-1026(200009/10)15:5<329::aid-ffj920>3.0.co;2-o - 3. Outgoing r'ship
FOUND_INto/from Verbascum Thapsus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644063 - 4. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all