Pogostol
PubChem CID: 5320651
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| Compound Synonyms | Pogostol, Pogostole, 21698-41-9, 1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol, 1,4-dimethyl-7-(prop-1-en-2-yl)-decahydroazulen-4-ol, trans-Guai-11-en-10-ol, CHEBI:167356, VYOZKWKETGHHDW-UHFFFAOYSA-N, WAA69841, Decahydro-1,4-dimethyl-7-(1-methylvinyl)azulen-4-ol, Q67880058, 1,4-Dimethyl-7-(prop-1-en-2-yl)decahydroazulen-4-ol, 866-553-2 |
|---|---|
| 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 | CCCCCC5CCCCC7C)O))))C=C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of patchouli oil from Pogostemon cablin. Pogostol is found in herbs and spices. |
| Scaffold Graph Node Level | C1CCC2CCCC2CC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 283.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1CCC2CCCC2CC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VYOZKWKETGHHDW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.533 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.87 |
| Synonyms | Pogostol, pogostol |
| Substituent Name | Guaiane sesquiterpenoid, Tertiary alcohol, Cyclic alcohol, Hydrocarbon derivative, Organooxygen compound, Alcohol, Aliphatic homopolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | Pogostol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.8743064 |
| Inchi | InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)13(14)9-12/h11-14,16H,1,5-9H2,2-4H3 |
| Smiles | CC1CCC2C1CC(CCC2(C)O)C(=C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Guaianes |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Calcarata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2012.751058 - 2. Outgoing r'ship
FOUND_INto/from Alpinia Malaccensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2012.751058 - 3. Outgoing r'ship
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FOUND_INto/from Nardostachys Jatamansi (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1363001 - 7. Outgoing r'ship
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FOUND_INto/from Piper Aduncum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1645047 - 10. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Pogostemon Heyneanus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643833 - 12. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2019.1580225 - 13. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all