[(3R,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 10146419
Connections displayed (default: 10).
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| Topological Polar Surface Area | 251.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3R,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C31H38O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ALERZNQPBWWLMW-TYOGKQNQSA-N |
| Fcsp3 | 0.4838709677419355 |
| Logs | -2.329 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.285 |
| Compound Name | [(3R,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 666.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 666.216 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 666.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3481359702127698 |
| Inchi | InChI=1S/C31H38O16/c1-14-24(39)25(40)26(41)30(43-14)47-28-27(46-23(38)8-5-16-3-6-18(34)20(36)11-16)22(13-32)45-31(29(28)44-15(2)33)42-10-9-17-4-7-19(35)21(37)12-17/h3-8,11-12,14,22,24-32,34-37,39-41H,9-10,13H2,1-2H3/b8-5+/t14-,22?,24-,25+,26+,27+,28?,29+,30?,31+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H](C(O1)OC2[C@H]([C@@H](OC([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)OC(=O)C)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brandisia Hancei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cistanche Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients