Obtustyrene
PubChem CID: 6450240
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| Compound Synonyms | Obtustyrene, 21148-31-2, 4-cinnamyl-3-methoxyphenol, Phenol, 3-methoxy-4-(3-phenyl-2-propenyl)-, (E)-, 3-methoxy-4-[(E)-3-phenylprop-2-enyl]phenol, CHEMBL243670, CHEBI:173731, DTXSID201243178, 3-Methoxy-4-(3-phenyl-2-propenyl)-(e)-Phenol, 3-Methoxy-4-(3-phenyl-2-propenyl)phenol, 9CI, 3-methoxy-4-[(2E)-3-phenylprop-2-en-1-yl]phenol, 3-Methoxy-4-[(2E)-3-phenyl-2-propen-1-yl]phenol |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Description | Stress metabolite of pea. Obtustyrene is found in pulses and common pea. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 256.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methoxy-4-[(E)-3-phenylprop-2-enyl]phenol |
| Prediction Hob | 1.0 |
| Class | Linear 1,3-diarylpropanoids |
| Xlogp | 4.1 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Cinnamylphenols |
| Molecular Formula | C16H16O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZAGLUIIUOWEVEN-VMPITWQZSA-N |
| Fcsp3 | 0.125 |
| Logs | -3.455 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.627 |
| Synonyms | 3-Methoxy-4-(3-phenyl-2-propenyl)-(e)-phenol, 3-Methoxy-4-(3-phenyl-2-propenyl)phenol, 9CI, 4-Cinnamyl-3-methoxyphenol, Phenol, 3-methoxy-4-(3-phenyl-2-propenyl)-, (e)-, 3-Methoxy-4-(3-phenyl-2-propenyl)phenol, 9ci |
| Compound Name | Obtustyrene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 240.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 240.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -4.142205733333332 |
| Inchi | InChI=1S/C16H16O2/c1-18-16-12-15(17)11-10-14(16)9-5-8-13-6-3-2-4-7-13/h2-8,10-12,17H,9H2,1H3/b8-5+ |
| Smiles | COC1=C(C=CC(=C1)O)C/C=C/C2=CC=CC=C2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Cinnamylphenols |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all