2D Structure
3D Structure
| Properties | |
|---|---|
| PID | PID00041 |
| Mol. Weight | 910.787 g/mol |
| LogP | -2.88 |
| Water solubility | 0.000191 mol/L at 20 °C |
| Hydrogen Bond Donor | 15 |
| Hydrogen Bond Acceptor | 22 |
| Rotatable Bonds | 10 |
| XLogP3-AA | -2.0 |
| Identifiers | |
|---|---|
| Formula | C43H42O22 |
| PubChem CID | 91870207 |
| FEMA | - |
| Flavor Profile | Iodoform- or hay-like fragrance |
| Smiles | C1=CC(=CC=C1C=CC(=O)C2=C(C(=CC3=C(C(=C(C=CC4=CC=C(C=C4)O)O)C(=O)C(C3=O)(C5C(C(C(C(O5)CO)O)O)O)O)O)C(=O)C(C2=O)(C6C(C(C(C(O6)CO)O)O)O)O)O)O |
| InChl Key | UZPQVEVQJJKELH-OOHYPTKNSA-N |
| InChl | InChI=1S/C43H42O22/c44-14-24-30(52)32(54)34(56)40(64-24)42(62)36(58)20(28(50)26(38(42)60)22(48)11-5-16-1-7-18(46)8-2-16)13-21-29(51)27(23(49)12-6-17-3-9-19(47)10-4-17)39(61)43(63,37(21)59)41-35(57)33(55)31(53)25(15-45)65-41/h1-13,24-25,30-35,40-41,44-48,50-57,62-63H,14-15H2/b11-5+,12-6+,21-13-,26-22+/t24-,25-,30-,31-,32+,33+,34-,35-,40-,41-,42+,43-/m1/s1 |
| CAS Registry Number | 36338-96-2, 1401-20-3 |
| IUPAC Systematic Name | (2R,6Z)-6-[[(3E,5S)-2,5-dihydroxy-3-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4,6-dioxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexen-1-yl]methylidene]-2,5-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione |
Organ Location Map/System Distribution of Pungent Flavor Compounds’ Targets
Note: Known Targets (Gene) from 6952 literatures, DrugBank (http://www.drugbank.ca/), STITCH (http://stitch.embl.de/), ChEMBL (https://www.ebi.ac.uk/chembl/), Therapeutic Target Database (http://bidd.nus.edu.sg/group/ttd/), and Comparative Toxicogenomics Database (CTD, http://ctdbase.org/)
| English Name | Pinyin Name (Chinese Name) | Latin Name | Properties in TCM | merdians | View Graph |
|---|---|---|---|---|---|
| Safflower | Hong Hua (红花) | Carthami Flos | Warm,Pungent | Liver, Heart | View Graph |
Safflower yellow (SY) is the main component of a traditional Chinese medicine, Carthamus tinctorius L. that is widely used in orthopedics
with the ability of promoting blood circulation and removing blood stasis. Modern pharmacological studies have demonstrated that SY has multiple functions,
including anti-tumor, promotes osteogenic differentiation, enhance angiogenesis, reduces lipid peroxidation, reduces neuropathology, reduces tau phosphorylation, ameliorates amyloid beta-induced impairment,
Anti myocardial protective effect, Lowering blood pressure, Dilated blood vessel, Inhibition of thrombosis, Antioxidant capacity, anti-inflammatory effect,
analgesia, Hypolipidemic, Cholesterol lowering, Prevent cancer, Improving myocardial blood supply, Inhibition of platelet aggregation, coronary heart disease,
Vascular embolism disease, Complications of cerebral infarction, Increased coronary blood flow, Myocardial nutritional blood flow, Immunological activity,
Anti ischemic cell injury, Alleviate myocardial ischemia, Dilated coronary artery, Lowering blood pressure, Improving organ blood supply, Anticoagulant,
Hypolipidemic effect, Scavenging free radicals, Increase cerebral blood flow velocity, Improve memory, Treatment of diabetic nephropathy,
Tolerance to hypoxia, anti-inflammatory effect, anti-inflammation, antioxidation, neuroprotection, and activating blood circulation, increased blood-supply and oxygen supply of myocardium and reduced myocardial
cell apoptosis, anticancer activity, hepatoprotective activity, antifatigue activity, antihypertensive activity, neuroprotective effect, inhibiting thrombus
formation, decrease the plasma viscosity, increase the velocity of cerebral blood flow, reduce blood pressure, dilate blood vessels, and improve organ blood
supply. It can also alleviate myocardial ischemia, improve cardiac function and resist cerebral ischemia injury.
Safflower yellow have been used to treat coronary heart disease, diabetic nephropathy, angina pectoris, cerebral infarction, vertebral artery type cervical
spondylosis, coronary heart disease, acute ischemic stroke, acute cerebral infarction, myocardial ischemic cerebral infarction, coronary heart disease
angina pectoris, chronic pulmonary heart disease, cerebrovascular diseases, orthopedic diseases, and diabetes mellitus.
Note: Click anywhere in the blank, you can drag the whole dynamic diagram. Click on a node, you can drag his location to see it more clearly. The blue circle represents pharmacology, toxicology, or daily use. Orange hexagon represents the pungent compounds.
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