[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
PubChem CID: 71720748
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| Compound Synonyms | CHEMBL2336741 |
|---|---|
| Topological Polar Surface Area | 378.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1670.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -3.1 |
| Molecular Formula | C42H54O25 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MJJUTRXPHCMPMJ-WARTZDEOSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -2.406 |
| Rotatable Bond Count | 15.0 |
| Logd | -0.408 |
| Compound Name | [(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 958.295 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 958.295 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 958.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.539904217910452 |
| Inchi | InChI=1S/C42H54O25/c1-14-27(48)31(52)34(55)39(59-14)58-13-25-29(50)33(54)37(41(65-25)61-18-8-19(46)26-20(47)10-21(62-22(26)9-18)16-4-6-17(57-3)7-5-16)66-42-38(36(60-15(2)45)30(51)24(12-44)64-42)67-40-35(56)32(53)28(49)23(11-43)63-40/h4-10,14,23-25,27-44,46,48-56H,11-13H2,1-3H3/t14-,23+,24+,25+,27-,28+,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40-,41+,42-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)OC(=O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dracocephalum Foetidum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Dracocephalum Heterophyllum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Dracocephalum Kotschyi (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Dracocephalum Modavicum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Dracocephalum Moldavica (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Dracocephalum Moldavicum (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Dracocephalum Rupestre (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Dracocephalum Ruyschiana (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Dracocephalum Stamineum (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Dracocephalum Stramonium (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Dracocephalum Tanguticum (Plant) Rel Props:Reference: