2-[(1R,2R)-3-oxo-2-[(Z)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid
PubChem CID: 155528658
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| Compound Synonyms | CHEMBL4461675 |
|---|---|
| Topological Polar Surface Area | 189.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 904.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 2-[(1R,2R)-3-oxo-2-[(Z)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C28H36O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZGIIXHFDZWDQEG-QKIABSOGSA-N |
| Fcsp3 | 0.5357142857142857 |
| Logs | -2.838 |
| Rotatable Bond Count | 14.0 |
| Logd | -0.064 |
| Compound Name | 2-[(1R,2R)-3-oxo-2-[(Z)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 564.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.8424208000000033 |
| Inchi | InChI=1S/C28H36O12/c1-37-21-13-16(6-9-20(21)30)7-11-24(33)39-15-22-25(34)26(35)27(36)28(40-22)38-12-4-2-3-5-18-17(14-23(31)32)8-10-19(18)29/h2-3,6-7,9,11,13,17-18,22,25-28,30,34-36H,4-5,8,10,12,14-15H2,1H3,(H,31,32)/b3-2-,11-7+/t17-,18-,22-,25-,26+,27-,28-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCC/C=C\C[C@@H]3[C@H](CCC3=O)CC(=O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agastache Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients