Compound Summary
Compound Information
CHEMBL400981
Compound Name: | CHEMBL400981 |
Compound CID: | 23626323 |
Synonyms: | CHEMBL400981 More... |
Iupac Name: | (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S)-8-[(2R,4S)-4-methoxy-6-methylhept-5-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol |
InChI: | InChI=1S/C37H60O8/c1-21(2)17-23(42-8)18-22(3)24-11-13-35(7)26-12-14-37-27(36(26,20-43-37)16-15-34(24,35)6)9-10-28(33(37,4)5)45-32-31(41)30(40)29(39)25(19-38)44-32/h12,14,17,22-32,38-41H,9-11,13,15-16,18-20H2,1-8H3/t22-,23-,24-,25-,26+,27+,28+,29-,30-,31-,32+,34-,35+,36+,37-/m1/s1 |
InChIKey: | NMIXDARFKVGBJR-FSHMXENQSA-N |
Canonical Smiles: | CC(CC(C=C(C)C)OC)C1CCC2(C1(CCC34C2C=CC5(C3CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)OC4)C)C |
Isomeric Smiles: | C[C@H](C[C@@H](C=C(C)C)OC)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C=C[C@]5([C@H]3CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@@H]([C@@H]([C@H](O6)CO)O)O)O)OC4)C)C |
Molecular Weight: | 632.9 |
Molecular Formula: | C37H60O8 |
Compound Structure
2D Structure:
3D Structure:
Computed Properties
CHEMBL400981
Molecular Weight: | 632.9 |
Molecular Formula: | C37H60O8 |
Hydrogen Bond Donor Count: | 4 |
Hydrogen Bond Acceptor Count: | 8 |
Rotatable Bond Count: | 8 |
Heavy Atom Count: | 45 |
Complexity: | 1170 |
Synonyms
CHEMBL400981
| CHEMBL400981 | CHEMBL400981 |
|---|---|
CHEMBL400981 |
Experimental Data
CHEMBL400981
| Species | Dosage | Unit | CG Lifespan(AVG/MED days) | TG Lifespan(AVG/MED days) | Lifespan Change(AVG/MED%) | CG Lifespan(MAX days) | TG Lifespan(MAX days) | Lifespan Change(MAX%) | Significant | Strain | Gender | PubMed | Active Label |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Saccharomyces cerevisiae | 3 | umol/L | 7.7 | 10.1 | 0.31 | S | K6001 | 29765490 | Active | ||||
| Saccharomyces cerevisiae | 1 | umol/L | 7.7 | 9.68 | 0.26 | S | K6001 | 29765490 | Active |
Experimental Data Visualization
CHEMBL400981
Statistics Data
CHEMBL400981
| Species | Lifespan Change(AVG/MED%) | Lifespan Change(MAX%) | Count Reference | Count Data point |
|---|---|---|---|---|
| Saccharomyces cerevisiae | 0.31 | 1 | 2 |
Statistics Data Visualization
CHEMBL400981
