[(2R,3R,4S,5R,6S)-3,4-Diacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 125115324
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| Compound Synonyms | 349545-02-4, 3/,4/-Di-O-acetyl-2/,6/-di-O-p-coumaroylastragalin, [(2R,3R,4S,5R,6S)-3,4-Diacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate, p-coumaroylastragalin, Kaempferol 3-O-(2'',4''-di-acetyl-3''-cis-p-coumaroyl-6''-trans-p-coumaroyl)-, A-D-glucopyranoside, 3',4'-Di-O-acetyl-2',6'-di-O-, (Z)-3'',4''-Di-O-Acetyl-2'',6''-Di-O-p-Coumaroylastragalin, CHEMBL3815117, HY-N9676, AKOS040761059, DA-69842, CS-0202752 |
|---|---|
| Topological Polar Surface Area | 251.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C43H36O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IFLHDGGEJKVLAF-ASZZAFOJSA-N |
| Fcsp3 | 0.1860465116279069 |
| Logs | -4.208 |
| Rotatable Bond Count | 16.0 |
| Logd | 2.418 |
| Compound Name | [(2R,3R,4S,5R,6S)-3,4-Diacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 824.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 824.195 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 824.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.606946133333336 |
| Inchi | InChI=1S/C43H36O17/c1-22(44)55-39-33(21-54-34(51)17-7-24-3-11-27(46)12-4-24)58-43(42(41(39)56-23(2)45)59-35(52)18-8-25-5-13-28(47)14-6-25)60-40-37(53)36-31(50)19-30(49)20-32(36)57-38(40)26-9-15-29(48)16-10-26/h3-20,33,39,41-43,46-50H,21H2,1-2H3/b17-7+,18-8-/t33-,39-,41+,42-,43+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)/C=C\C2=CC=C(C=C2)O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)COC(=O)/C=C/C6=CC=C(C=C6)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients