Caffeyl alcohol
PubChem CID: 5282096
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| Compound Synonyms | Caffeyl alcohol, Caffeoyl alcohol, 3598-26-3, 3,4-Dihydroxycinnamyl alcohol, 4-(3-hydroxy-1-propen-1-yl)-1,2-benzenediol, 4-(3-hydroxyprop-1-en-1-yl)benzene-1,2-diol, 4-[(E)-3-hydroxyprop-1-enyl]benzene-1,2-diol, (E)-caffeyl alcohol, 272785-02-1, Spectrum5_000634, NSC624003, NSC-624003, P5Y9E2Q5EQ, CHEBI:31334, 3-(3,4-Dihydroxyphenyl)prop-2-en-1-ol, 2-Propen-1-ol, 3-(3,4-dihydroxyphenyl)-, 1,2-Benzenediol, 4-(3-hydroxy-1-propenyl)-, 1,2-Benzenediol, 4-(3-hydroxy-1-propen-1-yl)-, 1,2-Benzenediol, 4-((1E)-3-hydroxy-1-propen-1-yl)-, AC1NQZH2, caffeicalcohol, caffeic alcohol, trans-Caffeoyl alcohol, SureCN197852, UNII-P5Y9E2Q5EQ, SCHEMBL197852, SPECTRUM1503992, CHEMBL1321891, CHEBI:86071, DTXSID801027142, CCG-38897, HY-N10373, AKOS032954144, FS-6827, SDCCGMLS-0066824.P001, NCGC00095751-01, 4-(3-Hydroxy-1-propenyl)-1,2-benzenediol, CS-0460124, H20248, EN300-1246637, SR-05000002396, SR-05000002396-1, 4-[(1E)-3-Hydroxy-1-propen-1-yl]-1,2-benzenediol, 4-[(1E)-3-hydroxyprop-1-en-1-yl]benzene-1,2-diol, Q15410859 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 156.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P46063, P00352, P08684 |
| Iupac Name | 4-[(E)-3-hydroxyprop-1-enyl]benzene-1,2-diol |
| Prediction Hob | 1.0 |
| Target Id | NPT47, NPT94, NPT109 |
| Xlogp | 1.1 |
| Molecular Formula | C9H10O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZCKDCRKBURQZPT-OWOJBTEDSA-N |
| Fcsp3 | 0.1111111111111111 |
| Logs | -1.164 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.74 |
| Compound Name | Caffeyl alcohol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 166.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 166.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.7697912000000002 |
| Inchi | InChI=1S/C9H10O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-4,6,10-12H,5H2/b2-1+ |
| Smiles | C1=CC(=C(C=C1/C=C/CO)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all