(1R,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-hydroxy-1-methylcyclohexane-1-carboxylic acid
PubChem CID: 53486249
Connections displayed (default: 10).
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| Compound Synonyms | AKOS025402181, AC-6051 |
|---|---|
| Topological Polar Surface Area | 191.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 886.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-hydroxy-1-methylcyclohexane-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C26H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KWDHTKPGVPXTCW-OKXQOVHHSA-N |
| Fcsp3 | 0.2692307692307692 |
| Logs | -2.503 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.901 |
| Compound Name | (1R,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-hydroxy-1-methylcyclohexane-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 514.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.345294600000002 |
| Inchi | InChI=1S/C26H26O11/c1-26(25(34)35)12-20(31)24(37-23(33)9-5-15-3-7-17(28)19(30)11-15)21(13-26)36-22(32)8-4-14-2-6-16(27)18(29)10-14/h2-11,20-21,24,27-31H,12-13H2,1H3,(H,34,35)/b8-4+,9-5+/t20-,21-,24-,26-/m1/s1 |
| Smiles | C[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)O)O)O)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erycibe Obtusifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients