(1R,3S,4S,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-(4-hydroxy-3,5-dimethoxybenzoyl)oxycyclohexane-1-carboxylic acid
PubChem CID: 46185340
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| Compound Synonyms | CHEMBL1087666 |
|---|---|
| Topological Polar Surface Area | 210.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 863.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,3S,4S,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-(4-hydroxy-3,5-dimethoxybenzoyl)oxycyclohexane-1-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Is Pains | True |
| Molecular Formula | C25H26O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YAVQVQGHJZVPCC-XGXRDLAHSA-N |
| Fcsp3 | 0.32 |
| Rotatable Bond Count | 10.0 |
| Compound Name | (1R,3S,4S,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-(4-hydroxy-3,5-dimethoxybenzoyl)oxycyclohexane-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.137 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 534.137 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 534.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.609398210526318 |
| Inchi | InChI=1S/C25H26O13/c1-35-17-8-13(9-18(36-2)21(17)30)23(31)38-22-16(28)10-25(34,24(32)33)11-19(22)37-20(29)6-4-12-3-5-14(26)15(27)7-12/h3-9,16,19,22,26-28,30,34H,10-11H2,1-2H3,(H,32,33)/b6-4+/t16-,19-,22-,25+/m0/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)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erycibe Hainanesis (Plant) Rel Props:Source_db:cmaup_ingredients