Compound Summary
Compound Information
Neochlorogenic acid
Compound Name: | Neochlorogenic acid |
Compound CID: | 5280633 |
Synonyms: | Neochlorogenic acid 906-33-2 5-O-Caffeoylquinic acid Neochlorogenate Nochlorogenic acid More... |
Iupac Name: | (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid |
InChI: | InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1 |
InChIKey: | CWVRJTMFETXNAD-NXLLHMKUSA-N |
Canonical Smiles: | C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)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)O)O |
Molecular Weight: | 354.31 |
Molecular Formula: | C16H18O9 |
Compound Structure
2D Structure:
3D Structure:
Computed Properties
Neochlorogenic acid
Molecular Weight: | 354.31 |
Molecular Formula: | C16H18O9 |
Hydrogen Bond Donor Count: | 6 |
Hydrogen Bond Acceptor Count: | 9 |
Rotatable Bond Count: | 5 |
Heavy Atom Count: | 25 |
Complexity: | 534 |
Synonyms
Neochlorogenic acid
| Neochlorogenic acid | Neochlorogenic acid |
|---|---|
Neochlorogenic acid |
906-33-2 |
5-O-Caffeoylquinic acid |
Neochlorogenate |
Nochlorogenic acid |
UNII-O4601UER1Z |
CHEBI:16384 |
trans-Neochlorogenic acid |
5-O-(trans-3,4-Dihydroxycinnamoyl)-D-quinic acid |
CHEMBL249450 |
O4601UER1Z |
(1R,3R,4S,5R)-3-(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid |
trans-5-O-caffeoyl-D-quinic acid |
trans-5-O-Caffeoylquinic acid |
MFCD10566639 |
5-Caffeoylquinic acid |
caffeoylquinic acid |
trans-5-O-caffeoyl-D-quinate |
(1R,3R,4S,5R)-3-(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy-1,4,5-trihydroxycyclohexanecarboxylic acid |
1D-1(OH),3,4/5-3-(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy-1,4,5-trihydroxycyclohexanecarboxylic acid |
5-Caffeylquinic acid |
5-O-caffeoyl quinic acid |
5-CQA |
Neochlorogenic-acid |
EINECS 212-997-1 |
Quinic acid, 5-caffeoyl-, E- |
SCHEMBL13567302 |
SCHEMBL18317299 |
ACon1_000392 |
HMS3886H18 |
HY-N0722 |
ZINC4096248 |
BDBM50163308 |
s9136 |
AKOS015901853 |
AC-6061 |
CCG-268077 |
CS-3770 |
MCULE-1539064371 |
Neochlorogenic acid, analytical standard |
NCGC00169121-01 |
NCGC00169121-02 |
(1R,3R,4S,5R)-3-(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy-1,4,5-trihydroxy-cyclohexanecarboxylic acid |
AS-75008 |
Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, (1R-(1alpha,3alpha,4alpha,5beta))- |
V1507 |
C17147 |
906N332 |
Q-100887 |
Q6992128 |
656B3E48-4F1F-4FC8-A3B2-B0FADAB84AF5 |
Neochlorogenic acid, from Lonicera japonica, >=98.0% (HPLC) |
(1R,3R,4S,5R)-3-{(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid |
(1R-(1alpha,3alpha,4alpha,5beta))-3-((3-(3,4-Dihydroxyphenyl)-1-oxoallyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid |
1R - (1alpha,3alpha,4alpha,5beta ) - 3 - 3 - (3,4 - dihydroxyphenyl) - 1 - oxoallyloxy - 1,4,5 - trihydroxycyclohexanecarboxylic acid |
1,3beta,4alpha-Trihydroxy-5alpha-(3,4-dihydroxycinnamoyloxy)cyclohexane-1beta-carboxylic acid |
Cyclohexanecarboxylic acid,3-(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyloxy-1,4,5-trihydroxy-,(1R,3R,4S,5R)- |
NCGC00169121-02!(1R,3R,4S,5R)-3-(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid |
Experimental Data
Neochlorogenic acid
| 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 | 50 | umol/L | 12.13 | S | N2 | 33683565 | Active |
Experimental Data Visualization
Neochlorogenic acid
Statistics Data
Neochlorogenic acid
| Species | Lifespan Change(AVG/MED%) | Lifespan Change(MAX%) | Count Reference | Count Data point |
|---|---|---|---|---|
| Caenorhabditis elegans | 12.13 | 1 | 1 |
Statistics Data Visualization
Neochlorogenic acid
