2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,8-dihydroxy-6-methoxyxanthen-9-one
PubChem CID: 71745329
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL2409395, BDBM50611849 |
|---|---|
| Topological Polar Surface Area | 234.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 908.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,8-dihydroxy-6-methoxyxanthen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C26H30O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | COOBKIBQQIIVKX-YBJOZTBGSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.616 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.107 |
| Compound Name | 2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,8-dihydroxy-6-methoxyxanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 582.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 582.158 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 582.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.352351126829271 |
| Inchi | InChI=1S/C26H30O15/c1-8-17(29)21(33)23(35)25(37-8)41-24-22(34)19(31)14(7-27)40-26(24)39-12-4-3-11-16(18(12)30)20(32)15-10(28)5-9(36-2)6-13(15)38-11/h3-6,8,14,17,19,21-31,33-35H,7H2,1-2H3/t8-,14+,17-,19+,21+,22-,23+,24+,25-,26+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C4=C(C=C3)OC5=CC(=CC(=C5C4=O)O)OC)O)CO)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Swertia Kouitchensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all