5-Methylcoumarin-4-cellobioside
PubChem CID: 196631
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| Compound Synonyms | 5-Mccb, 5-Methylcoumarin-4-cellobioside, 109974-31-4, DTXSID60149085, 4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-methylchromen-2-one, DTXCID2071576 |
|---|---|
| Topological Polar Surface Area | 205.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 776.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-methylchromen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -2.3 |
| Molecular Formula | C22H28O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HKXDQRBBOHHCKP-KGGQWWQZSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -1.615 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.672 |
| Compound Name | 5-Methylcoumarin-4-cellobioside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 500.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6792371714285723 |
| Inchi | InChI=1S/C22H28O13/c1-8-3-2-4-9-14(8)10(5-13(25)31-9)32-21-19(30)17(28)20(12(7-24)34-21)35-22-18(29)16(27)15(26)11(6-23)33-22/h2-5,11-12,15-24,26-30H,6-7H2,1H3/t11-,12-,15-,16+,17-,18-,19-,20-,21-,22+/m1/s1 |
| Smiles | CC1=C2C(=CC=C1)OC(=O)C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coptis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Leibnitzia Anandria (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ostodes Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Phlomis Brunneogaleata (Plant) Rel Props:Source_db:cmaup_ingredients