[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[4-(3-oxobutyl)phenoxy]-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
PubChem CID: 10746265
Connections displayed (default: 10).
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| Topological Polar Surface Area | 189.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 960.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[4-(3-oxobutyl)phenoxy]-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C32H32O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AHHMQRHEIDUWPG-SIHJTGPPSA-N |
| Fcsp3 | 0.28125 |
| Logs | -4.088 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.363 |
| Compound Name | [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[4-(3-oxobutyl)phenoxy]-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.189 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 608.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.916522472727275 |
| Inchi | InChI=1S/C32H32O12/c1-18(33)7-8-20-9-12-22(13-10-20)42-32-30(44-26(36)14-11-19-5-3-2-4-6-19)29(39)28(38)25(43-32)17-41-31(40)21-15-23(34)27(37)24(35)16-21/h2-6,9-16,25,28-30,32,34-35,37-39H,7-8,17H2,1H3/b14-11+/t25-,28-,29+,30-,32-/m1/s1 |
| Smiles | CC(=O)CCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)OC(=O)/C=C/C4=CC=CC=C4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients