methyl (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate
PubChem CID: 11671431
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| Compound Synonyms | CHEMBL475065, BDBM50478838, methyl (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-[(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoyl]oxy-cyclohexanecarboxylate |
|---|---|
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 953.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a., Q7ZJM1 |
| Iupac Name | methyl (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C28H30O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QXOKQINPRTYYQK-PIHNLQSFSA-N |
| Fcsp3 | 0.3214285714285714 |
| Logs | -3.42 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.143 |
| Compound Name | methyl (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 574.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.169 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 574.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.181202365853661 |
| Inchi | InChI=1S/C28H30O13/c1-37-19-11-16(12-20(38-2)25(19)33)6-9-24(32)41-22-14-28(36,27(35)39-3)13-21(26(22)34)40-23(31)8-5-15-4-7-17(29)18(30)10-15/h4-12,21-22,26,29-30,33-34,36H,13-14H2,1-3H3/b8-5+,9-6+/t21-,22-,26+,28-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2C[C@](C[C@H]([C@@H]2O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(C(=O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all