(Z)-3-(3,4-Dihydroxyphenyl)propenoic acid 2-phenylethyl ester
PubChem CID: 6603789
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| Compound Synonyms | 132336-00-6, (Z)-3-(3,4-Dihydroxyphenyl)propenoic acid 2-phenylethyl ester, 2-phenylethyl (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate, Lopac-C-8221, CHEMBL1397711, AKOS025401276, NCGC00015274-01 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 347.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P19838, Q99714, Q27686, P16473, P33261, Q16665, P14618, P16050, P18054, P28482, P15917, P40225, P04637, P08684, P10635, P11712, O15296, P05177 |
| Iupac Name | 2-phenylethyl (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Target Id | NPT163, NPT149, NPT210, NPT213, NPT211, NPT52, NPT792, NPT1119, NPT282, NPT96, NPT539, NPT109, NPT110, NPT212, NPT208 |
| Xlogp | 4.2 |
| Molecular Formula | C17H16O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SWUARLUWKZWEBQ-CLFYSBASSA-N |
| Fcsp3 | 0.1176470588235294 |
| Logs | -3.402 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.553 |
| Compound Name | (Z)-3-(3,4-Dihydroxyphenyl)propenoic acid 2-phenylethyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 284.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.244085342857142 |
| Inchi | InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7- |
| Smiles | C1=CC=C(C=C1)CCOC(=O)/C=C\C2=CC(=C(C=C2)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Desmodium Gangeticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Sida Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all