ethyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate
PubChem CID: 11512664
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| Compound Synonyms | CHEMBL448070, BDBM50478841, ethyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(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 | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 969.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a., Q7ZJM1 |
| Iupac Name | ethyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C29H32O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WTUPZYOQFGPHOS-QIOUUQIKSA-N |
| Fcsp3 | 0.3448275862068966 |
| Logs | -3.734 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.294 |
| Compound Name | ethyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 588.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 588.184 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 588.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.423812971428573 |
| Inchi | InChI=1S/C29H32O13/c1-4-40-28(36)29(37)14-20(32)27(23(15-29)41-24(33)9-6-16-5-8-18(30)19(31)11-16)42-25(34)10-7-17-12-21(38-2)26(35)22(13-17)39-3/h5-13,20,23,27,30-32,35,37H,4,14-15H2,1-3H3/b9-6+,10-7+/t20-,23-,27-,29+/m1/s1 |
| Smiles | CCOC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C(=C3)OC)O)OC)O)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