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Compound Summary

Qingyangshengenin B

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	Dose	Unit	Control(Avg days)	Treatment(Avg days)	Avg/Med Lifespan Change(%)	Significant	Strain	PubMed	Avg/Med Lifespan Change tab
Caenorhabditis elegans	200.000000000000000	umol/L	21.670000000000000	23.670000000000000	0.090000000000000	S	N2	26112394	Active
Caenorhabditis elegans	20.000000000000000	umol/L	20.160000000000000	21.550000000000000	0.070000000000000	S	N2	26112394	Active
Caenorhabditis elegans	50.000000000000000	umol/L			11.400000000000000	S	N2	33683565	Active
Caenorhabditis elegans	200.000000000000000	umol/L			6.300000000000000	S	N2	33683565	Active
Caenorhabditis elegans	500.000000000000000	umol/L	21.670000000000000	22.090000000000000	0.020000000000000	NS	N2	26112394	Inactive
Caenorhabditis elegans	500.000000000000000	umol/L	20.160000000000000	20.990000000000000	0.040000000000000	S	N2	26112394	Active
Caenorhabditis elegans	20.000000000000000	umol/L	21.670000000000000	23.100000000000000	0.070000000000000	S	N2	26112394	Active
Caenorhabditis elegans	5.000000000000000	umol/L	20.160000000000000	21.020000000000000	0.040000000000000	S	N2	26112394	Active
Caenorhabditis elegans	200.000000000000000	umol/L	20.160000000000000	20.940000000000000	0.040000000000000	S	N2	26112394	Active
Caenorhabditis elegans	50.000000000000000	umol/L	20.160000000000000	22.510000000000000	0.120000000000000	S	N2	26112394	Active
Caenorhabditis elegans	20.000000000000000	umol/L			6.600000000000000	S	N2	33683565	Active
Caenorhabditis elegans	50.000000000000000	umol/L	21.670000000000000	24.540000000000000	0.130000000000000	S	N2	26112394	Active
Caenorhabditis elegans	500.000000000000000	umol/L	22.940000000000000	23.040000000000000	0.000000000000000	NS	N2	26112394	Inactive
Caenorhabditis elegans	20.000000000000000	umol/L	22.940000000000000	24.400000000000000	0.060000000000000	S	N2	26112394	Active
Caenorhabditis elegans	50.000000000000000	umol/L	23.890000000000000	25.630000000000000	0.070000000000000	S	N2	26112394	Active
Caenorhabditis elegans	5.000000000000000	umol/L	22.940000000000000	23.980000000000000	0.050000000000000	S	N2	26112394	Active
Caenorhabditis elegans	200.000000000000000	umol/L	22.940000000000000	24.690000000000000	0.080000000000000	S	N2	26112394	Active
Caenorhabditis elegans	50.000000000000000	umol/L	21.670000000000000	24.500000000000000	0.130000000000000	S	N2	26112394	Active
Caenorhabditis elegans	5.000000000000000	umol/L			4.300000000000000	S	N2	33683565	Active
Caenorhabditis elegans	500.000000000000000	umol/L			2.200000000000000	NS	N2	33683565	Inactive

Experimental Data Visualization

Qingyangshengenin B

Statistics Data

Qingyangshengenin B

Species	Avg/Med Lifespan Change(%)	Max Lifespan Change(%)	Count Reference	Count Data point
Caenorhabditis elegans	11.400000000000000		2	20

Statistics Data Visualization

Qingyangshengenin B

Compound Name:

Qingyangshengenin B

Compound CID:

10079485

Synonyms:

Iupac Name:

InChI:

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

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

Qingyangshengenin B

Otophylloside B

106758-54-7

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