3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxybenzoic acid
PubChem CID: 11577408
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| Compound Synonyms | CHEMBL479508, BDBM50478833, 3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoyl]oxymethyl]tetrahydropyran-2-yl]oxy-benzoic acid |
|---|---|
| Topological Polar Surface Area | 191.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 792.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a., Q7ZJM1 |
| Iupac Name | 3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxybenzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C25H28O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SSFMJKGLSYRLSQ-KLZOENCOSA-N |
| Fcsp3 | 0.36 |
| Logs | -3.372 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.2 |
| Compound Name | 3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxybenzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 536.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2661478105263173 |
| Inchi | InChI=1S/C25H28O13/c1-33-15-10-13(24(31)32)5-6-14(15)37-25-23(30)22(29)21(28)18(38-25)11-36-19(26)7-4-12-8-16(34-2)20(27)17(9-12)35-3/h4-10,18,21-23,25,27-30H,11H2,1-3H3,(H,31,32)/b7-4+/t18-,21-,22+,23-,25-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C(C=C3)C(=O)O)OC)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all