3,4-O-Trans-Caffeoylquinic Acid Methyl Ester
4,5-O-二咖啡酰基奎宁酸甲酯
PHY-NP-04513 · Natural product research catalog
| Catalog number | PHY-NP-04513 |
|---|---|
| CAS number | 188742-80-5 |
| Molecular formula | C26H26O12 |
| Molecular weight | 530.482 g/mol |
| Chemical class | CQAs |
| Purity / assay | Confirmed in quotation and batch COA |
Select a pack size
| Pack | Price (USD) | Availability | Lead time |
|---|---|---|---|
| 5 mg | Request quote | To be confirmed | Confirm in quotation |
| 10 mg | Request quote | To be confirmed | Confirm in quotation |
| 20 mg | Request quote | To be confirmed | Confirm in quotation |
| 50 mg | Request quote | To be confirmed | Confirm in quotation |
| 100 mg | Request quote | To be confirmed | Confirm in quotation |
Final specifications and availability are confirmed in your quotation. No purchase or reservation is made here.
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Product information
3,4-O-Trans-Caffeoylquinic Acid Methyl Ester is listed in the CQAs section of the Phytide Bio research catalog. Standard pack sizes are 5, 10, 20, 50 and 100 mg.
For research use only. Not for human or veterinary use, diagnosis or treatment.
Names & identifiers
| IUPAC name | methyl (1R,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate |
|---|---|
| SMILES | COC(=O)[C@]1(C[C@H]([C@@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O |
| InChIKey | PKJBSZTYNDRXEQ-GMGOHGFSSA-N |
| Subclass / scaffold | 奎宁酸肉桂酰酯 |
| PubChem CID | 10052718 |
Computed properties & structure classification
| Exact mass (Da) | 530.1424 | Predicted LogP | 1.118 |
|---|---|---|---|
| Predicted TPSA (Ų) | 200.28 | H-bond donors | 6 |
| H-bond acceptors | 12 | Rotatable bonds | 7 |
| Ring count | 3 | Aromatic rings | 2 |
| Fraction Csp³ | 0.269 | Synthetic accessibility score | 4.17 |
| QED score | 0.129 | Lipinski rule violations | 3 |
| NPClassifier pathway | Shikimates and Phenylpropanoids | NPClassifier superclass | Phenylpropanoids (C6-C3) |
| NPClassifier class | Cinnamic acids and derivatives | Parent SMILES | COC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1 |
| Parent formula | C26H26O12 | Parent molecular weight | 530.482 |
| Specified stereocenters | 4 | Unspecified stereocenters | 0 |
Structure-derived values from the supplied dataset; not measured batch specifications or experimentally verified activity.
Reported natural occurrence
| Main reported source | Antonia ovata |
|---|---|
| LOTUS / Wikidata species | Antonia ovata[1]；Ipomoea pes-caprae(马鞍藤)[1]；Spuriopimpinella brachycarpa(短果大叶芹)[1]；Spuriopimpinella calycina(大叶芹)[1] |
| Source families | Apiaceae[2]；Loganiaceae[1]；Convolvulaceae[1] |
| LOTUS species records | 4 |
| LOTUS reference records | 3 |
| COCONUT occurrence records | Antonia ovata；Ilex pubescens；Ipomoea pes-caprae；Spuriopimpinella brachycarpa；Spuriopimpinella calycina；pimpinella brachycarpa |
| COCONUT organism records | 6 |
| COCONUT identifier | CNP0155732.3 |
Occurrence records are inherited from the supplied dataset. They do not establish manufacturing origin, batch traceability or independent literature verification. Taxonomic names may include synonyms.
Structure resources
Structure files describe the catalog record. They are not COA, SDS or evidence of batch quality.
Documents & specifications
| Certificate of analysis (COA) | Batch-specific document pending; not available in this preview |
|---|---|
| Safety data sheet (SDS) | Not yet published |
| Storage / solubility | Product-specific conditions to be confirmed |
| Shipping | Confirmed with the quotation |
Request applicable documentation and handling information before ordering or use.