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Compound Summary

Isochlorogenic acid C

Compound Information

Isochlorogenic acid C

Compound Name:	Isochlorogenic acid C
Compound CID:	6474309
Synonyms:	Isochlorogenic acid C 4,5-Dicaffeoylquinic acid 57378-72-0 4,5-Di-O-caffeoylquinic acid UNII-E57A0DKE0B More...
Iupac Name:	(1R,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid
InChI:	InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
InChIKey:	UFCLZKMFXSILNL-RVXRWRFUSA-N
Canonical Smiles:	C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O
Isomeric Smiles:	C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O
Molecular Weight:	516.4
Molecular Formula:	C25H24O12

Compound Structure

2D Structure:

3D Structure:

Computed Properties

Isochlorogenic acid C

Molecular Weight:	516.4
Molecular Formula:	C25H24O12
Hydrogen Bond Donor Count:	7
Hydrogen Bond Acceptor Count:	12
Rotatable Bond Count:	9
Heavy Atom Count:	37
Complexity:	887

Synonyms

Isochlorogenic acid C

Isochlorogenic acid C	Isochlorogenic acid C
Isochlorogenic acid C	4,5-Dicaffeoylquinic acid
57378-72-0	4,5-Di-O-caffeoylquinic acid
UNII-E57A0DKE0B	E57A0DKE0B
3,4-DICQA	4,5-DCQA
CHEMBL177126	MFCD10566623
NSC-649410	(1R,3R,4S,5R)-3,4-bis(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy-1,5-dihydroxycyclohexane-1-carboxylic acid
89886-30-6	Isochlorogenic acid b
(1R,3R,4S,5R)-3,4-Bis((3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,5-dihydroxycyclohexanecarboxylic acid	(1R,3R,4S,5R)-3,4-bis({(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy})-1,5-dihydroxycyclohexane-1-carboxylic acid
4,5-dicaffeoyl quinic acid	Isochlorogenic acid C(4,5)
(1R,3R,4S,5R)-3,4-bis(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy-1,5-dihydroxy-cyclohexanecarboxylic acid	isochlorogenic-acid-c
Isochlorogenic acid I	3,4-di-O-caffeoylquinicacid
Isochlorogenic acid C(4,5)	3,4-DCQA
SCHEMBL15396049	ACon1_000313
methyl-3,5-di-O-caffeoylquinate	CHEBI:141136
HY-N0058	9573AF
BDBM50056908	s9034
ZINC13556374	AKOS025402182
AC-6052	CCG-269823
CS-3771	MCULE-3650380761
NCGC00180681-01	NCGC00180681-03
AS-74958	4,5-Bis(3,4-dihydroxycinnamoyl)quinic acid
V1561	378I720
Q-100399	Q27276885
4,5-Di-O-caffeoylquinic acid, >=85% (LC/MS-ELSD)	(1R,3R,4S,5R)-3,4-bis(3-(3,4-dihydroxyphenyl)acryloyloxy)-1,5-dihydroxycyclohexanecarboxylic acid
(1R,3R,4S,5R)-3,4-Bis-(E)-3-(3,4-dihydroxy-phenyl)-acryloyloxy-1,5-dihydroxy-cyclohexanecarboxylic acid	(4S,1R,3R,5R)-3,4-Bis(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy-1,5-dihydroxycyclohexanecarboxylic acid
3,4-Bis(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy-1,5-dihydroxycyclohexanecarboxylic acid	Cyclohexanecarboxylic acid, 3,4-bis(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,5-dihydroxy-, (1R,3R,4S,5R)-
Cyclohexanecarboxylic acid,3,4-bis3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyloxy-1,5-dihydroxy-,(1R,3R,4S,5R)-	NCGC00180681-02!(1R,3R,4S,5R)-3,4-bis(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy-1,5-dihydroxycyclohexane-1-carboxylic acid

Experimental Data

Isochlorogenic acid C

Species	Dose	Unit	Control(Avg days)	Treatment(Avg days)	Avg/Med Lifespan Change(%)	Control(Max days)	Treatment(Max days)	Max Lifespan Change(%)	Significant	Strain	Gender	PubMed	Avg/Med Lifespan Change tab
Caenorhabditis elegans	50.000000000000000	umol/L	18.630000000000000	21.030000000000000	12.880000000000000				S	N2		34338272	Active
Caenorhabditis elegans	100.000000000000000	umol/L	18.840000000000000	20.130000000000000	6.850000000000000				NS	N2		34338272	Inactive

Experimental Data Visualization

Isochlorogenic acid C

Statistics Data

Isochlorogenic acid C

Species	Avg/Med Lifespan Change(%)	Max Lifespan Change(%)	Count Reference	Count Data point
Caenorhabditis elegans	12.880000000000000		1	2

Statistics Data Visualization

Isochlorogenic acid C

Compound Name:

Isochlorogenic acid C

Compound CID:

6474309

Synonyms:

Isochlorogenic acid C 4,5-Dicaffeoylquinic acid 57378-72-0 4,5-Di-O-caffeoylquinic acid UNII-E57A0DKE0B More...

Iupac Name:

(1R,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid

InChI:

InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1

InChIKey:

UFCLZKMFXSILNL-RVXRWRFUSA-N

Canonical Smiles:

C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O

Isomeric Smiles:

C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O

Molecular Weight:

516.4

Molecular Formula:

C25H24O12

Molecular Weight:

516.4

Molecular Formula:

C25H24O12

Hydrogen Bond Donor Count:

7

Hydrogen Bond Acceptor Count:

12

Rotatable Bond Count:

9

Heavy Atom Count:

37

Complexity:

887

Isochlorogenic acid C

4,5-Dicaffeoylquinic acid

57378-72-0

4,5-Di-O-caffeoylquinic acid

UNII-E57A0DKE0B

E57A0DKE0B

3,4-DICQA

4,5-DCQA

CHEMBL177126

MFCD10566623

NSC-649410

(1R,3R,4S,5R)-3,4-bis(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy-1,5-dihydroxycyclohexane-1-carboxylic acid

89886-30-6

Isochlorogenic acid b

(1R,3R,4S,5R)-3,4-Bis((3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,5-dihydroxycyclohexanecarboxylic acid

(1R,3R,4S,5R)-3,4-bis({(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy})-1,5-dihydroxycyclohexane-1-carboxylic acid

4,5-dicaffeoyl quinic acid

Isochlorogenic acid C(4,5)

(1R,3R,4S,5R)-3,4-bis(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy-1,5-dihydroxy-cyclohexanecarboxylic acid

isochlorogenic-acid-c

Isochlorogenic acid I

3,4-di-O-caffeoylquinicacid

Isochlorogenic acid C(4,5)

3,4-DCQA

SCHEMBL15396049

ACon1_000313

methyl-3,5-di-O-caffeoylquinate

CHEBI:141136

HY-N0058

9573AF

BDBM50056908

s9034

ZINC13556374

AKOS025402182

AC-6052

CCG-269823

CS-3771

MCULE-3650380761

NCGC00180681-01

NCGC00180681-03

AS-74958

4,5-Bis(3,4-dihydroxycinnamoyl)quinic acid

V1561

378I720

Q-100399

Q27276885

Isochlorogenic acid C

4,5-Dicaffeoylquinic acid

57378-72-0

4,5-Di-O-caffeoylquinic acid

UNII-E57A0DKE0B

More...