Compound Summary
Compound Information
Qingyangshengenin B
Compound Name: | Qingyangshengenin B |
Compound CID: | 10079485 |
Synonyms: | Qingyangshengenin B Otophylloside B 106758-54-7 (3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-(2R,4S,5R,6R)-5-(2S,4S,5R,6R)-5-(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yloxy-4-methoxy-6-methyloxan-2-yloxy-4-methoxy-6-methyloxan-2-yloxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopentaaphenanthren-12-yl (E)-3,4-dimethylpent-2-enoate CHEMBL4224992 More... |
Iupac Name: | [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate |
InChI: | InChI=1S/C49H78O16/c1-25(2)26(3)19-38(51)63-37-24-36-45(8)15-14-32(20-31(45)13-16-48(36,54)49(55)18-17-47(53,30(7)50)46(37,49)9)62-39-22-34(57-11)43(28(5)60-39)65-41-23-35(58-12)44(29(6)61-41)64-40-21-33(56-10)42(52)27(4)59-40/h13,19,25,27-29,32-37,39-44,52-55H,14-18,20-24H2,1-12H3/b26-19+/t27-,28-,29-,32+,33-,34+,35+,36-,37-,39+,40+,41+,42-,43-,44-,45+,46-,47-,48+,49-/m1/s1 |
InChIKey: | YLHXSKZGPASTOD-ZMZOTGGVSA-N |
Canonical Smiles: | CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C6CC(C7(C(CCC7(C6(CC=C5C4)O)O)(C(=O)C)O)C)OC(=O)C=C(C)C(C)C)C)C)C)OC)O |
Isomeric Smiles: | C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4CC[C@@]5([C@H]6C[C@H]([C@@]7([C@@](CC[C@@]7([C@@]6(CC=C5C4)O)O)(C(=O)C)O)C)OC(=O)/C=C(\C)/C(C)C)C)C)C)OC)O |
Molecular Weight: | 923.1 |
Molecular Formula: | C49H78O16 |
Compound Structure
2D Structure:
3D Structure:
Computed Properties
Qingyangshengenin B
Molecular Weight: | 923.1 |
Molecular Formula: | C49H78O16 |
Hydrogen Bond Donor Count: | 4 |
Hydrogen Bond Acceptor Count: | 16 |
Rotatable Bond Count: | 14 |
Heavy Atom Count: | 65 |
Complexity: | 1790 |
Synonyms
Qingyangshengenin B
| Qingyangshengenin B | Qingyangshengenin B |
|---|---|
Qingyangshengenin B |
Otophylloside B |
106758-54-7 |
(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-(2R,4S,5R,6R)-5-(2S,4S,5R,6R)-5-(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yloxy-4-methoxy-6-methyloxan-2-yloxy-4-methoxy-6-methyloxan-2-yloxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopentaaphenanthren-12-yl (E)-3,4-dimethylpent-2-enoate |
CHEMBL4224992 |
CHEBI:139305 |
HY-N0582 |
CS-0009117 |
(3beta,12beta,14beta,17alpha)-3-{2,6-dideoxy-3-O-methyl-beta-D-arabino-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyloxy}-8,14,17-trihydroxy-20-oxopregn-5-en-12-yl (2E)-3,4-dimethylpent-2-enoate |
3beta-{2,6-dideoxy-3-O-methyl-beta-D-arabino-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyloxy}-8,14beta,17beta-trihydroxy-20-oxo-17alpha-pregn-5-en-12beta-yl (2E)-3,4-dimethylpent-2-enoate |
Experimental Data
Qingyangshengenin B
| 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Caenorhabditis elegans | 200 | umol/L | 21.67 | 23.67 | 0.09 | S | N2 | 26112394 | Active | ||||
| Caenorhabditis elegans | 20 | umol/L | 20.16 | 21.55 | 0.07 | S | N2 | 26112394 | Active | ||||
| Caenorhabditis elegans | 50 | umol/L | 11.4 | S | N2 | 33683565 | Active | ||||||
| Caenorhabditis elegans | 200 | umol/L | 6.3 | S | N2 | 33683565 | Active | ||||||
| Caenorhabditis elegans | 500 | umol/L | 21.67 | 22.09 | 0.02 | NS | N2 | 26112394 | Inactive | ||||
| Caenorhabditis elegans | 500 | umol/L | 20.16 | 20.99 | 0.04 | S | N2 | 26112394 | Active | ||||
| Caenorhabditis elegans | 20 | umol/L | 21.67 | 23.1 | 0.07 | S | N2 | 26112394 | Active | ||||
| Caenorhabditis elegans | 5 | umol/L | 20.16 | 21.02 | 0.04 | S | N2 | 26112394 | Active | ||||
| Caenorhabditis elegans | 200 | umol/L | 20.16 | 20.94 | 0.04 | S | N2 | 26112394 | Active | ||||
| Caenorhabditis elegans | 50 | umol/L | 20.16 | 22.51 | 0.12 | S | N2 | 26112394 | Active | ||||
| Caenorhabditis elegans | 20 | umol/L | 6.6 | S | N2 | 33683565 | Active | ||||||
| Caenorhabditis elegans | 50 | umol/L | 21.67 | 24.54 | 0.13 | S | N2 | 26112394 | Active | ||||
| Caenorhabditis elegans | 500 | umol/L | 22.94 | 23.04 | 0 | NS | N2 | 26112394 | Inactive | ||||
| Caenorhabditis elegans | 20 | umol/L | 22.94 | 24.4 | 0.06 | S | N2 | 26112394 | Active | ||||
| Caenorhabditis elegans | 50 | umol/L | 23.89 | 25.63 | 0.07 | S | N2 | 26112394 | Active | ||||
| Caenorhabditis elegans | 5 | umol/L | 22.94 | 23.98 | 0.05 | S | N2 | 26112394 | Active | ||||
| Caenorhabditis elegans | 200 | umol/L | 22.94 | 24.69 | 0.08 | S | N2 | 26112394 | Active | ||||
| Caenorhabditis elegans | 50 | umol/L | 21.67 | 24.5 | 0.13 | S | N2 | 26112394 | Active | ||||
| Caenorhabditis elegans | 5 | umol/L | 4.3 | S | N2 | 33683565 | Active | ||||||
| Caenorhabditis elegans | 500 | umol/L | 2.2 | NS | N2 | 33683565 | Inactive |
Experimental Data Visualization
Qingyangshengenin B
Statistics Data
Qingyangshengenin B
| Species | Lifespan Change(AVG/MED%) | Lifespan Change(MAX%) | Count Reference | Count Data point |
|---|---|---|---|---|
| Caenorhabditis elegans | 11.4 | 2 | 20 |
Statistics Data Visualization
Qingyangshengenin B
