5-Pentadecylresorcinol
PubChem CID: 76617
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| Compound Synonyms | 5-Pentadecylresorcinol, Adipostatin A, Cardol, 3158-56-3, 5-pentadecylbenzene-1,3-diol, 1,3-Benzenediol, 5-pentadecyl-, Resorcinol, pentadecyl-, RESORCINOL, 5-PENTADECYL, CHEBI:2120, Resorcinol, 5-pentadecyl-, 3-Pentadecylresorcinol, 5-Pentadecyl-1,3-benzenediol, U1FU33YCG0, NSC776, NSC 776, NSC-776, 5-N-Pentadecylresorcinol, EINECS 221-599-7, DTXSID7062875, 5-(N-PENTADECYL)RESORCINOL, 3-N-PENTADECYL-5-HYDROXYPHENOL, UNII-U1FU33YCG0, 1, 5-pentadecyl-, 5-pentadecyl resorcinol, 5-pentadecyl-resorcinol, Cardol C15:0, Epitope ID:122679, CHEMBL98610, SCHEMBL406402, DTXCID5038389, DTXSID40872869, 5-Pentadecyl-1,3-benzenediol #, 5-Pentadecylresorcinol (Standard), BCP33965, BDBM50555908, LMPK15030012, AKOS040758955, HY-116934R, 5-Pentadecylresorcinol, analytical standard, HY-116934, CS-0066831, NS00020193, Q4682945, 5-Pentadecylresorcinol, Cardol, 5-Pentadecylbenzene-1,3-diol, 221-599-7, 57486-25-6 |
|---|---|
| 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 | CCCCCCCCCCCCCCCcccO)ccc6)O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Phenols |
| Description | Isolated from cereals and other plants. Adipostatin A is found in many foods, some of which are hard wheat, rye, cereals and cereal products, and common wheat. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzenediols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 244.0 |
| 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, P05979, P35354, P09917 |
| Iupac Name | 5-pentadecylbenzene-1,3-diol |
| Prediction Hob | 0.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT31 |
| Xlogp | 9.0 |
| Superclass | Benzenoids |
| Subclass | Phenols and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H36O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVVSCMOUFCNCGX-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.7142857142857143 |
| Logs | -3.684 |
| Rotatable Bond Count | 14.0 |
| State | Solid |
| Logd | 4.653 |
| Synonyms | 1,3-Benzenediol, 5-pentadecyl-, 5-Pentadecyl-1,3-benzenediol, 5-Pentadecyl-resorcinol, 5-Pentadecylbenzene-1,3-diol, 5-Pentadecylresorcinol, Adipostatin A, Cardol, Resorcinol, 5-pentadecyl-, 5-N-Pentadecylresorcinol, PDR, Adipostatin a, cardol |
| Substituent Name | Resorcinol, Hydrocarbon derivative, Organooxygen compound, Aromatic homomonocyclic compound |
| Esol Class | Poorly soluble |
| Functional Groups | cO |
| Compound Name | 5-Pentadecylresorcinol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 320.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -6.797748878260869 |
| Inchi | InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h16-18,22-23H,2-15H2,1H3 |
| Smiles | CCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| 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;fooddb_chem_all;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Buchanania Cochinchinensis (Plant) Rel Props:Reference:ISBN:9788171360536 - 3. Outgoing r'ship
FOUND_INto/from Embelia Ribes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Grevillea Robusta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Secale Cereale (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Semecarpus Anacardium (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172361266 - 10. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Triticum Durum (Plant) Rel Props:Source_db:npass_chem_all