[(2R,3R,4R,5S,6S)-3-acetyloxy-2-[[(2R,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-methyloxan-4-yl] acetate
PubChem CID: 11445323
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| Compound Synonyms | CHEMBL443346 |
|---|---|
| Topological Polar Surface Area | 257.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3R,4R,5S,6S)-3-acetyloxy-2-[[(2R,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-methyloxan-4-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Is Pains | True |
| Molecular Formula | C31H34O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SBKDMCQRDPOEID-QWRLEPBMSA-N |
| Fcsp3 | 0.4516129032258064 |
| Rotatable Bond Count | 10.0 |
| Compound Name | [(2R,3R,4R,5S,6S)-3-acetyloxy-2-[[(2R,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-methyloxan-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 678.18 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 678.18 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 678.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1425618666666684 |
| Inchi | InChI=1S/C31H34O17/c1-11-22(36)28(44-12(2)32)29(45-13(3)33)31(43-11)42-10-20-24(38)26(40)27(41)30(48-20)47-19-9-18-21(25(39)23(19)37)16(35)8-17(46-18)14-4-6-15(34)7-5-14/h4-9,11,20,22,24,26-31,34,36-41H,10H2,1-3H3/t11-,20+,22-,24+,26-,27+,28+,29+,30+,31+/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=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)OC(=O)C)OC(=O)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scoparia Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients