2-[3-[3-[1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid

Details

• Internal ID: a7225784-93f6-4cea-bde2-b09d8fe9a9ce
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 2-[3-[3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid
• InChI: InChI=1S/C36H30O17/c37-19-5-1-15(9-22(19)40)11-26(34(46)47)51-28(44)8-4-17-13-25(43)31(45)33-29(17)30(32(53-33)18-3-7-21(39)24(42)14-18)36(50)52-27(35(48)49)12-16-2-6-20(38)23(41)10-16/h1-10,13-14,26-27,30,32,37-43,45H,11-12H2,(H,46,47)(H,48,49)
• InChI Key: STCJJTBMWHMRCD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₀O₁₇
• Molecular Weight: 734.60 g/mol
• Exact Mass: 734.14829948 g/mol
• Topological Polar Surface Area (TPSA): 298.00 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.04
• H-Bond Acceptor: 15
• H-Bond Donor: 10
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9386	93.86%
Caco-2	-	0.8981	89.81%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7277	72.77%
OATP2B1 inhibitior	-	0.7078	70.78%
OATP1B1 inhibitior	+	0.8502	85.02%
OATP1B3 inhibitior	+	0.9315	93.15%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.5870	58.70%
P-glycoprotein inhibitior	+	0.7307	73.07%
P-glycoprotein substrate	-	0.7286	72.86%
CYP3A4 substrate	+	0.6274	62.74%
CYP2C9 substrate	-	0.8052	80.52%
CYP2D6 substrate	-	0.8421	84.21%
CYP3A4 inhibition	-	0.8491	84.91%
CYP2C9 inhibition	+	0.6147	61.47%
CYP2C19 inhibition	-	0.6025	60.25%
CYP2D6 inhibition	-	0.9293	92.93%
CYP1A2 inhibition	-	0.7427	74.27%
CYP2C8 inhibition	+	0.7370	73.70%
CYP inhibitory promiscuity	-	0.6058	60.58%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9843	98.43%
Carcinogenicity (trinary)	Non-required	0.4149	41.49%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.8843	88.43%
Skin irritation	-	0.7352	73.52%
Skin corrosion	-	0.9432	94.32%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7204	72.04%
Micronuclear	+	0.8218	82.18%
Hepatotoxicity	-	0.7875	78.75%
skin sensitisation	-	0.8114	81.14%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.9021	90.21%
Acute Oral Toxicity (c)	III	0.3187	31.87%
Estrogen receptor binding	+	0.7817	78.17%
Androgen receptor binding	+	0.8292	82.92%
Thyroid receptor binding	-	0.5059	50.59%
Glucocorticoid receptor binding	-	0.4784	47.84%
Aromatase binding	-	0.4902	49.02%
PPAR gamma	+	0.6751	67.51%
Honey bee toxicity	-	0.6424	64.24%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9934	99.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.57%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.52%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	95.61%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.71%	96.09%
CHEMBL3194	P02766	Transthyretin	92.91%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.79%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.37%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.06%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.13%	99.15%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.06%	96.00%
CHEMBL233	P35372	Mu opioid receptor	89.01%	97.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.59%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	83.80%	94.73%
CHEMBL2581	P07339	Cathepsin D	83.48%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	82.90%	90.17%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	82.06%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.56%	95.50%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.97%	94.62%
CHEMBL236	P41143	Delta opioid receptor	80.91%	99.35%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.48%	91.71%
CHEMBL340	P08684	Cytochrome P450 3A4	80.38%	91.19%

Plants that contains it

• Salvia deserta

Cross-Links

• PubChem: 162933130
• LOTUS: LTS0181011
• wikiData: Q105260153