[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl butanoate
PubChem CID: 162983530
Connections displayed (default: 10).
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| Topological Polar Surface Area | 172.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 808.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl butanoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C25H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WTBJYFTUVPGUJF-HYOIWIKGSA-N |
| Fcsp3 | 0.36 |
| Logs | -4.572 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.285 |
| Compound Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl butanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 502.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.33581528888889 |
| Inchi | InChI=1S/C25H26O11/c1-2-3-20(29)33-11-19-22(30)23(31)24(32)25(36-19)34-14-8-15(27)21-16(28)10-17(35-18(21)9-14)12-4-6-13(26)7-5-12/h4-10,19,22-27,30-32H,2-3,11H2,1H3/t19-,22-,23+,24-,25-/m1/s1 |
| Smiles | CCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bryum Weigelii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fritillaria Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Plantago Cornuti (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Plectranthus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Salvia Palaestina (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Tulipa Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Vatica Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Walsura Chrysogyne (Plant) Rel Props:Source_db:cmaup_ingredients