3,4-DICAFFEOYLQUINIC ACID
4,5-二咖啡酰奎宁酸
PHY-NP-04511 · Natural product research catalog
| Catalog number | PHY-NP-04511 |
|---|---|
| CAS number | 89886-30-6 |
| Molecular formula | C25H24O12 |
| Molecular weight | 516.455 g/mol |
| Chemical class | CQAs |
| Purity / assay | Confirmed in quotation and batch COA |
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| 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 |
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Product information
3,4-DICAFFEOYLQUINIC ACID 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 | (1R,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid |
|---|---|
| SMILES | O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1 |
| InChIKey | UFCLZKMFXSILNL-RVXRWRFUSA-N |
| Subclass / scaffold | 奎宁酸肉桂酰酯 |
| PubChem CID | 6474309 |
Computed properties & structure classification
| Exact mass (Da) | 516.1268 | Predicted LogP | 1.0296 |
|---|---|---|---|
| Predicted TPSA (Ų) | 211.28 | H-bond donors | 7 |
| H-bond acceptors | 11 | Rotatable bonds | 7 |
| Ring count | 3 | Aromatic rings | 2 |
| Fraction Csp³ | 0.24 | Synthetic accessibility score | 4.14 |
| QED score | 0.156 | Lipinski rule violations | 3 |
| NPClassifier pathway | Shikimates and Phenylpropanoids | NPClassifier superclass | Phenylpropanoids (C6-C3) |
| NPClassifier class | Cinnamic acids and derivatives | Parent SMILES | O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1 |
| Parent formula | C25H24O12 | Parent molecular weight | 516.455 |
| 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 | Artemisia montana |
|---|---|
| LOTUS / Wikidata species | Artemisia montana(山地蒿)[3]；Coffea canephora(中果咖啡)[3]；Sweet potato(番薯)[3]；Artemisia annua(黄花蒿)[2]；Artemisia capillaris(茵陈蒿)[2]；Artemisia princeps(魁蒿)[2]；Coffea arabica(小粒咖啡)[2]；Achillea alexandri-regis[1]；Achillea cartilaginea[1]；Achillea millefolium(蓍)[1]；Antonia ovata[1]；Arnica montana(山金车)[1]；Artemisia maritima(海蒿)[1]；Aster koraiensis[1]；Aster scaber(东风菜)[1]；… |
| Source families | Asteraceae[33]；Rubiaceae[9]；Convolvulaceae[9]；Aquifoliaceae[8]；Loganiaceae[2]；Athyriaceae[2] |
| Genus / family records | Coffea(咖啡属)[1] |
| LOTUS species records | 69 |
| LOTUS reference records | 50 |
| COCONUT occurrence records | Acacia aulacocarpa；Achillea alexandri-regis；Achillea cartilaginea；Achillea clypeolata；Achillea millefolium；Achillea nana；Aconitum napellus；Acrocarpia paniculata；Agaricus hortensis；Akebia quinata；Akebia trifoliata；Anemone flaccida；Angelica pubescens；Anodendron affine；Antonia ovata；Apis mellifera；Aralia continentalis；Ardisia neriifolia；Arnica montana；Arnica montana cv.ARBO；Artemisia annua；Artemisia annua L.；Artemisia apiacea；Artemisia argyi；Artemisia capillaris；Artemisia maritima；Artemisia montana；Artemisia princeps；Artemisia sp.；Aspergillus fumisynnematus；… |
| COCONUT organism records | 237 |
| COCONUT identifier | CNP0242282.2 |
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 |
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