2-Methyl-5-(8-pentadecenyl)-1,3-benzenediol
PubChem CID: 6452209
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| Compound Synonyms | 2-Methylcardol monoene, 50423-13-7, 2-Methyl-5-(8-pentadecenyl)-1,3-benzenediol, 2-methyl-5-[(Z)-pentadec-8-enyl]benzene-1,3-diol, 1,3-Benzenediol, 2-methyl-5-(8-pentadecenyl)-, (Z)-, 2-Methyl-5-[(8Z)-pentadec-8-en-1-yl]benzene-1,3-diol, 2-Methyl-5-(8Z)-8-pentadecen-1-yl-1,3-benzenediol, 2-Methylcardol, 6-Methylcardol monoene, ZDR3VQY8VS, CHEMBL470556, SCHEMBL9472734, CHEBI:190337, DTXSID901234938, CIS-2-METHYL-5-(8-PENTADECENYL)RESORCINOL, 2-Methyl-5-(8-pentadecenyl)-(Z)-1,3-Benzenediol, 1,3-Benzenediol, 2-methyl-5-(8Z)-8-pentadecen-1-yl- |
|---|---|
| Ghose Rule | False |
| 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 | Catechols with side chains |
| Deep Smiles | CCCCCC/C=CCCCCCCCcccO)ccc6)O))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Phenols |
| Description | Isolated from Anacardium occidentale (cashew nut) shell oil. 2-Methyl-5-(8-pentadecenyl)-1,3-benzenediol is found in nuts. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzenediols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 301.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O42713 |
| Iupac Name | 2-methyl-5-[(Z)-pentadec-8-enyl]benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Class | Phenols |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 8.5 |
| Superclass | Benzenoids |
| Subclass | Benzenediols |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H36O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LDBPJTXLCRXBIJ-HJWRWDBZSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.6363636363636364 |
| Logs | -2.966 |
| Rotatable Bond Count | 13.0 |
| Logd | 4.798 |
| Synonyms | 1,3-Benzenediol, 2-methyl-5-(8-pentadecenyl)-, (Z)-, 2-Methyl-5-(8-pentadecenyl)-(Z)-1,3-benzenediol, 2-Methyl-5-(8-pentadecenyl)-1,3-benzenediol, 2-methylcardol Monoene, 2-Methylcardol monoene, 2-methyl-5-[(8z)-pentadec-8-en-1-yl]benzene-1,3-diol, 2-methylcardol, cardol, 2-methyl |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=CC, cO |
| Compound Name | 2-Methyl-5-(8-pentadecenyl)-1,3-benzenediol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 332.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -6.571073599999999 |
| Inchi | InChI=1S/C22H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19(2)22(24)18-20/h8-9,17-18,23-24H,3-7,10-16H2,1-2H3/b9-8- |
| Smiles | CCCCCC/C=C\CCCCCCCC1=CC(=C(C(=C1)O)C)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Resorcinols |
| Np Classifier Superclass | Aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Anacardium Occidentale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ardisia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aronia Arbutifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Clibadium Mexiae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Discaria Serratifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Justicia Hayatai (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Pteris Dactylina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Pyrostegia Venusta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Viscaria Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all