[(1R,2R,4S,6R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,6-dihydroxy-4-methoxycarbonylcyclohexyl] 4-hydroxy-3,5-dimethoxybenzoate
PubChem CID: 46881057
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| Compound Synonyms | CHEMBL1088574 |
|---|---|
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 879.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,2R,4S,6R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,6-dihydroxy-4-methoxycarbonylcyclohexyl] 4-hydroxy-3,5-dimethoxybenzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Is Pains | True |
| Molecular Formula | C26H28O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NJQRNAMEYKKLLB-KUIMDDQMSA-N |
| Fcsp3 | 0.3461538461538461 |
| Rotatable Bond Count | 11.0 |
| Compound Name | [(1R,2R,4S,6R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,6-dihydroxy-4-methoxycarbonylcyclohexyl] 4-hydroxy-3,5-dimethoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 548.153 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 548.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 548.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.82597370769231 |
| Inchi | InChI=1S/C26H28O13/c1-35-18-9-14(10-19(36-2)22(18)31)24(32)39-23-17(29)11-26(34,25(33)37-3)12-20(23)38-21(30)7-5-13-4-6-15(27)16(28)8-13/h4-10,17,20,23,27-29,31,34H,11-12H2,1-3H3/b7-5+/t17-,20-,23-,26+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)C(=O)O[C@@H]2[C@@H](C[C@](C[C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(C(=O)OC)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erycibe Hainanesis (Plant) Rel Props:Source_db:cmaup_ingredients