7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methoxychromen-2-one
PubChem CID: 162933054
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 194.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 748.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methoxychromen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Molecular Formula | C21H26O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MYKIQRNRIUNMLZ-SVCYOSMNSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.414 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.685 |
| Compound Name | 7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methoxychromen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.137 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 486.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6017882588235306 |
| Inchi | InChI=1S/C21H26O13/c1-29-11-4-9-2-3-14(24)31-10(9)5-12(11)32-19-17(16(26)15(25)13(6-22)33-19)34-20-18(27)21(28,7-23)8-30-20/h2-5,13,15-20,22-23,25-28H,6-8H2,1H3/t13-,15-,16+,17-,18+,19-,20+,21-/m1/s1 |
| Smiles | COC1=C(C=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentianella Nitida (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Nepeta Leucophylla (Plant) Rel Props:Source_db:cmaup_ingredients