[3,4,5-Trihydroxy-6-[2-(9-hydroxy-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl)propan-2-yloxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate

Details

• Internal ID: 62f6d931-f6a4-4f49-82de-4ec452027294
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [3,4,5-trihydroxy-6-[2-(9-hydroxy-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl)propan-2-yloxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
• SMILES (Canonical): CC(C)(C1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O)OC4C(C(C(C(O4)COC(=O)C5=CC(=C(C=C5)O)OC)O)O)O
• SMILES (Isomeric): CC(C)(C1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O)OC4C(C(C(C(O4)COC(=O)C5=CC(=C(C=C5)O)OC)O)O)O
• InChI: InChI=1S/C28H30O13/c1-28(2,18-10-14-8-12-5-7-19(30)40-24(12)23(34)25(14)39-18)41-27-22(33)21(32)20(31)17(38-27)11-37-26(35)13-4-6-15(29)16(9-13)36-3/h4-9,17-18,20-22,27,29,31-34H,10-11H2,1-3H3
• InChI Key: BWOIWJCVUMZWKV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₀O₁₃
• Molecular Weight: 574.50 g/mol
• Exact Mass: 574.16864101 g/mol
• Topological Polar Surface Area (TPSA): 191.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 0.98
• H-Bond Acceptor: 13
• H-Bond Donor: 5
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7520	75.20%
Caco-2	-	0.8509	85.09%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7035	70.35%
OATP2B1 inhibitior	-	0.5822	58.22%
OATP1B1 inhibitior	+	0.8545	85.45%
OATP1B3 inhibitior	+	0.9310	93.10%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.6801	68.01%
P-glycoprotein inhibitior	+	0.6364	63.64%
P-glycoprotein substrate	-	0.5607	56.07%
CYP3A4 substrate	+	0.6501	65.01%
CYP2C9 substrate	-	0.8180	81.80%
CYP2D6 substrate	-	0.8472	84.72%
CYP3A4 inhibition	-	0.9121	91.21%
CYP2C9 inhibition	-	0.8317	83.17%
CYP2C19 inhibition	-	0.8532	85.32%
CYP2D6 inhibition	-	0.9023	90.23%
CYP1A2 inhibition	-	0.7495	74.95%
CYP2C8 inhibition	+	0.7198	71.98%
CYP inhibitory promiscuity	-	0.8099	80.99%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6002	60.02%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9209	92.09%
Skin irritation	-	0.8145	81.45%
Skin corrosion	-	0.9393	93.93%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3712	37.12%
Micronuclear	+	0.5133	51.33%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.8734	87.34%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.9744	97.44%
Acute Oral Toxicity (c)	III	0.6875	68.75%
Estrogen receptor binding	+	0.8083	80.83%
Androgen receptor binding	+	0.7505	75.05%
Thyroid receptor binding	+	0.5478	54.78%
Glucocorticoid receptor binding	+	0.7589	75.89%
Aromatase binding	+	0.6968	69.68%
PPAR gamma	+	0.6832	68.32%
Honey bee toxicity	-	0.8292	82.92%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5518	55.18%
Fish aquatic toxicity	+	0.9604	96.04%

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	98.70%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.19%	94.00%
CHEMBL220	P22303	Acetylcholinesterase	94.90%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.74%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.09%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.33%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.89%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.83%	96.09%
CHEMBL2535	P11166	Glucose transporter	89.72%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	89.07%	94.73%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.03%	89.62%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.69%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.20%	97.21%
CHEMBL1951	P21397	Monoamine oxidase A	87.55%	91.49%
CHEMBL2581	P07339	Cathepsin D	87.01%	98.95%
CHEMBL4208	P20618	Proteasome component C5	86.20%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.97%	92.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.28%	90.71%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.15%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.68%	95.56%
CHEMBL3232685	O00257	E3 SUMO-protein ligase CBX4	82.49%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.78%	99.23%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	81.73%	95.64%
CHEMBL5255	O00206	Toll-like receptor 4	81.46%	92.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.31%	97.09%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.08%	96.90%
CHEMBL3194	P02766	Transthyretin	80.92%	90.71%

Plants that contains it

• Kitagawia praeruptora

Cross-Links

• PubChem: 14325462
• LOTUS: LTS0169958
• wikiData: Q104947419