Methylscutelloside
PubChem CID: 54586746
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| Compound Synonyms | Methylscutelloside, (2S,3R,4S,5S,6R)-2-(((1R,4R,5R,6S,7R,8S,9S)-4,5-dihydroxy-6-methoxy-2,10-dioxatricyclo(5.3.1.04,8)undecan-9-yl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-[[(1R,4R,5R,6S,7R,8S,9S)-4,5-dihydroxy-6-methoxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, CHEMBL1779141 |
|---|---|
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(1R,4R,5R,6S,7R,8S,9S)-4,5-dihydroxy-6-methoxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -3.3 |
| Molecular Formula | C16H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PQSWEAAJVJWACO-AOXRJVLFSA-N |
| Fcsp3 | 1.0 |
| Logs | -1.764 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.609 |
| Compound Name | Methylscutelloside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 394.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.0767873999999995 |
| Inchi | InChI=1S/C16H26O11/c1-23-12-5-2-7-24-4-16(22,13(12)21)8(5)14(26-7)27-15-11(20)10(19)9(18)6(3-17)25-15/h5-15,17-22H,2-4H2,1H3/t5-,6-,7-,8-,9-,10+,11-,12+,13-,14+,15+,16+/m1/s1 |
| Smiles | CO[C@H]1[C@@H]2C[C@@H]3OC[C@]([C@H]2[C@@H](O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)([C@@H]1O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buddleja Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients