Cardol triene
PubChem CID: 13259919
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| Compound Synonyms | Cardol triene, 79473-24-8, 5-(pentadeca-8,11,14-trien-1-yl)resorcinol, 5-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzene-1,3-diol, CHEMBL459603, 5-(8Z,11Z,14-Pentadecatrienyl)resorcinol, CHEBI:52680, 5-[(8Z,11Z)-pentadeca-8,11,14-trien-1-yl]benzene-1,3-diol, (8Z,11Z)-5-(pentadeca-8,11,14-trien-1-yl)resorcinol, 1,3-Benzenediol,5-(8Z,11Z)-8,11,14-pentadecatrien-1-yl-, 5-{8(Z),11(Z),14-pentadecatrienyl}resorcinol, 5-pentadecatrienyl resorcinol, 5-((8Z,11Z)-pentadeca-8,11,14-trien-1-yl)benzene-1,3-diol, 5-(8(Z),11(Z),14-Pentadecatrienyl)resorcinol, MEGxp0_000811, SCHEMBL2467234, ACon1_000596, DTXSID30872873, 1,3-Benzenediol, 5-(8Z,11Z)-8,11,14-pentadecatrienyl-, Cardol 8'Z,11'Z,14'-Triene, BDBM50292425, LMPK15030022, AKOS040754814, NCGC00168928-01, NCGC00168928-02, HY-101258, CS-0021053, BRD-K89787085-001-01-7, Q27123547, 1,3-Benzenediol,5-(8Z,11Z)-8,11,14-pentadecatrienyl-, 5-((8Z,11Z)-pentadeca-8,11,14-trien-1-yl)resorcinol |
|---|---|
| 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 | C=CC/C=CC/C=CCCCCCCCcccO)ccc6)O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzenediols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 336.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P08170, O42713 |
| Iupac Name | 5-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 7.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H30O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OOXBEOHCOCMKAC-UTOQUPLUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.095 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.22 |
| Synonyms | 5-pentadecatrienyl resorcinol |
| Esol Class | Soluble |
| Functional Groups | C/C=CC, C=CC, cO |
| Compound Name | Cardol triene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 314.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.701551278260869 |
| Inchi | InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h2,4-5,7-8,16-18,22-23H,1,3,6,9-15H2/b5-4-,8-7- |
| Smiles | C=CC/C=C\C/C=C\CCCCCCCC1=CC(=CC(=C1)O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| 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 Aronia Arbutifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Clibadium Mexiae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Discaria Serratifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Justicia Hayatai (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Pteris Dactylina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Pyrostegia Venusta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Sorghum Bicolor (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17178719 - 9. Outgoing r'ship
FOUND_INto/from Viscaria Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all