Gusanlungionoside B
PubChem CID: 53355121
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| Compound Synonyms | Gusanlungionoside B, CHEMBL1813014, CHEBI:67405, (4R)-4-((E,3R)-3-((2R,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)oxybut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-one, (4R)-4-[(E,3R)-3-[(2R,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]oxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one, BDBM50349818, Q27135867 |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 827.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Uniprot Id | O42713 |
| Iupac Name | (4R)-4-[(E,3R)-3-[(2R,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]oxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C25H40O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HNFRYUMXAKNBBJ-LSAQDLFHSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.223 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.808 |
| Compound Name | Gusanlungionoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 516.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.9130208000000015 |
| Inchi | InChI=1S/C25H40O11/c1-11-8-14(27)9-25(4,5)15(11)7-6-12(2)33-24-22(20(31)18(29)16(10-26)35-24)36-23-21(32)19(30)17(28)13(3)34-23/h6-8,12-13,15-24,26,28-32H,9-10H2,1-5H3/b7-6+/t12-,13+,15+,16-,17+,18-,19-,20+,21-,22-,23+,24-/m1/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]2O[C@H](C)/C=C/[C@H]3C(=CC(=O)CC3(C)C)C)CO)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arcangelisia Gusanlung (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all