methyl (4S,5Z,6S)-4-[2-[[(3R,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
PubChem CID: 6476723
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| Compound Synonyms | methyl (4S,5Z,6S)-4-[2-[[(3R,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate, methyl (4S,5Z,6S)-4-[2-[[(3R,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-2-oxo-ethyl]-5-ethylidene-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4H-pyran-3-carboxylate |
|---|---|
| Topological Polar Surface Area | 281.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (4S,5Z,6S)-4-[2-[[(3R,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -2.6 |
| Molecular Formula | C31H42O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IQOYABZSYGZAAQ-XHQMDLIKSA-N |
| Fcsp3 | 0.6129032258064516 |
| Logs | -1.39 |
| Rotatable Bond Count | 14.0 |
| Logd | -0.228 |
| Compound Name | methyl (4S,5Z,6S)-4-[2-[[(3R,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 702.237 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 702.237 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 702.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.731398044897962 |
| Inchi | InChI=1S/C31H42O18/c1-3-14-15(16(28(42)43-2)11-46-29(14)49-31-27(41)24(38)22(36)19(10-32)47-31)9-21(35)45-12-20-23(37)25(39)26(40)30(48-20)44-7-6-13-4-5-17(33)18(34)8-13/h3-5,8,11,15,19-20,22-27,29-34,36-41H,6-7,9-10,12H2,1-2H3/b14-3-/t15-,19+,20?,22+,23-,24-,25+,26-,27+,29-,30-,31?/m0/s1 |
| Smiles | C/C=C\1/[C@@H](C(=CO[C@H]1OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3[C@@H]([C@H]([C@@H]([C@H](O3)OCCC4=CC(=C(C=C4)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euodia Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euodia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Euodia Ruticarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ligustrum Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients