1'-Acetoxychavicol Acetate
PubChem CID: 119104
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| Compound Synonyms | 1'-Acetoxychavicol acetate, 52946-22-2, [4-[(1S)-1-acetyloxyprop-2-enyl]phenyl] acetate, 1'-Acetoxychavicol, CHEBI:469, CCRIS 7708, D,L-1'-Acetoxychavicol acetate, (1S)-1-[4-(acetyloxy)phenyl]prop-2-en-1-yl acetate, SQV3080A20, (alphaS)-4-(Acetyloxy)-alpha-ethenylbenzenemethanol, (S)-1'-Acetoxychavicol Acetate, 1'S-1'-Acetoxychavicol acetate, Benzenemethanol, 4-(acetyloxy)-alpha-ethenyl-, acetate, (S)-, GALANGAL ACETATE, (S)-, GALANGAL ACETATE, (-)-, (1'S)-1'-ACETOXYCHAVICOL ACETATE, 1'-ACETOXYCHAVICOL ACETATE, (-)-, Benzenemethanol, 4-(acetyloxy)-.alpha.-ethenyl-, 1-acetate, (.alpha.S)-, Benzenemethanol, 4-(acetyloxy)-.alpha.-ethenyl-, acetate, (.alpha.S)-, (4-((1S)-1-acetyloxyprop-2-enyl)phenyl) acetate, (1S)-1-(4-(acetyloxy)phenyl)prop-2-en-1-yl acetate, UNII-SQV3080A20, 1-[4-(acetyloxy)phenyl]prop-2-en-1-yl acetate, CHEMBL323727, GTPL6298, SCHEMBL17454871, DTXSID80967420, JAMQIUWGGBSIKZ-ZDUSSCGKSA-N, ACETOXYCHAVICOLACETATE,D/L-1-, (S)-4-(1-Acetoxyallyl)phenyl acetate, AS-87342, DA-72522, PD046214, [4-[(1S)-1-acetoxyallyl]phenyl] acetate, HY-114644, CS-0063645, EN300-27114805, Q27070798, Z2737403435, Benzenemethanol, 4-(acetyloxy)-.alpha.-ethenyl-, acetate, (S)-, BENZENEMETHANOL, 4-(ACETYLOXY)-ALPHA-ETHENYL-, 1-ACETATE, (ALPHAS)-, 861-631-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | C=C[C@@H]cccccc6))OC=O)C)))))))OC=O)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Phenol esters |
| Description | Constituent of Acorus calamus (sweet flag). 1'-Acetoxychavicol is found in herbs and spices and root vegetables. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 290.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a., Q04206 |
| Iupac Name | [4-[(1S)-1-acetyloxyprop-2-enyl]phenyl] acetate |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.2 |
| Superclass | Benzenoids |
| Subclass | Phenol esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H14O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JAMQIUWGGBSIKZ-ZDUSSCGKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2307692307692307 |
| Logs | -2.746 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.751 |
| Synonyms | (AlphaS)-4-(acetyloxy)-a-ethenylbenzenemethanol, (AlphaS)-4-(acetyloxy)-α-ethenylbenzenemethanol, 1'-Acetoxychavicol, 1'-Acetoxychavicol acetic acid, (AlphaS)-4-(acetyloxy)-alpha-ethenylbenzenemethanol, 1'-acetoxychavicol acetate, 1'-acetoxychavicol acetate (i), 1'-acetoxychavicol-acetate, 1's-1'-acetoxychavicol acetate |
| Substituent Name | Phenol ester, Benzyloxycarbonyl, Phenylpropene, Benzylether, Acetate salt, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | C=CC, CC(=O)OC, cOC(C)=O |
| Compound Name | 1'-Acetoxychavicol Acetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 234.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.549832670588235 |
| Inchi | InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1 |
| Smiles | CC(=O)OC1=CC=C(C=C1)[C@H](C=C)OC(=O)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Phenol esters |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Allhugas (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Alpinia Blepharocalyx (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Alpinia Bracteata (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Alpinia Calcarata (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Alpinia Chinensis (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Alpinia Flabellata (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Alpinia Formosana (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Alpinia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all; Reference: - 9. Outgoing r'ship
FOUND_INto/from Alpinia Hainanensis (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Alpinia Japonica (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Alpinia Malaccensis (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Alpinia Nigra (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Alpinia Nutans (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Alpinia Officinarum (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Alpinia Oxyphylla (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Alpinia Pinnanensis (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Alpinia Zerumbet (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Kaempferia Galanga (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Renealmia Alpinia (Plant) Rel Props:Reference: