4-Nerolidylcatechol
PubChem CID: 5352089
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| Compound Synonyms | 4-Nerolidylcatechol, 74683-11-7, 4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol, NSC692990, SCHEMBL14106951, CHEBI:174288, 1,2-Benzenediol, 4-(1-ethenyl-1,5,9-trimethyl-4,8-decadienyl)-, NSC-692990, 3-(3,4-Dihydroxyphenyl)-3,7,11-trimethyl-1,6,10-dodecatriene, 4-[(4E)-1,5,9-trimethyl-1-vinyl-deca-4,8-dienyl]benzene-1,2-diol |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Description | Constituent of Pothomorphe umbellata (pariparoba) and Pothomorphe peltata (Piperaceae). 4-Nerolidylcatechol is found in herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 7.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C21H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZBZZDHDWRSFLAY-GZTJUZNOSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -4.336 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.679 |
| Synonyms | 3-(3,4-Dihydroxyphenyl)-3,7,11-trimethyl-1,6,10-dodecatriene, 4-Nerolidylcatechol |
| Compound Name | 4-Nerolidylcatechol |
| Kingdom | Organic compounds |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -5.852151278260869 |
| Inchi | InChI=1S/C21H30O2/c1-6-21(5,18-12-13-19(22)20(23)15-18)14-8-11-17(4)10-7-9-16(2)3/h6,9,11-13,15,22-23H,1,7-8,10,14H2,2-5H3/b17-11+ |
| Smiles | CC(=CCC/C(=C/CCC(C)(C=C)C1=CC(=C(C=C1)O)O)/C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Piper Umbellatum (Plant) Rel Props:Source_db:cmaup_ingredients