[(2R,3R,4R,5S,6S)-2-[[(2S,4S,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-methyloxan-4-yl] 3-methylbutanoate
PubChem CID: 5319030
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | XTNBCPZIKSLOPV-OUXAGTHQSA-N |
| Fcsp3 | 0.5151515151515151 |
| Rotatable Bond Count | 11.0 |
| Heavy Atom Count | 47.0 |
| Compound Name | [(2R,3R,4R,5S,6S)-2-[[(2S,4S,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-methyloxan-4-yl] 3-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 660.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 660.242 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 660.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3R,4R,5S,6S)-2-[[(2S,4S,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-methyloxan-4-yl] 3-methylbutanoate |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -4.451162693617025 |
| Inchi | InChI=1S/C33H40O14/c1-15(2)9-26(37)47-31-28(38)16(3)43-32(30(31)40)42-14-20-11-23(36)29(39)33(45-20)44-19-10-21(34)27-22(35)13-24(46-25(27)12-19)17-5-7-18(41-4)8-6-17/h5-8,10,12-13,15-16,20,23,28-34,36,38-40H,9,11,14H2,1-4H3/t16-,20-,23-,28-,29+,30+,31+,32+,33+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2C[C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)OC(=O)CC(C)C)O |
| Xlogp | 2.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C33H40O14 |
- 1. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansii (Plant) Rel Props:Source_db:cmaup_ingredients