(2E,4E)-5-[3-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyphenyl]penta-2,4-dienoic acid
PubChem CID: 162648282
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| Compound Synonyms | CHEMBL4745857 |
|---|---|
| Topological Polar Surface Area | 203.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 872.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2E,4E)-5-[3-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyphenyl]penta-2,4-dienoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C26H26O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HKYSQGVTVICFIV-XFONGWJASA-N |
| Fcsp3 | 0.2307692307692307 |
| Logs | -2.86 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.8 |
| Compound Name | (2E,4E)-5-[3-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyphenyl]penta-2,4-dienoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 530.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.584672610526316 |
| Inchi | InChI=1S/C26H26O12/c27-16-8-5-15(11-18(16)29)7-10-22(32)36-13-20-23(33)24(34)25(35)26(38-20)37-19-12-14(6-9-17(19)28)3-1-2-4-21(30)31/h1-12,20,23-29,33-35H,13H2,(H,30,31)/b3-1+,4-2+,10-7+/t20-,23-,24+,25-,26-/m1/s1 |
| Smiles | C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=CC(=C3)/C=C/C=C/C(=O)O)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients