2-Methoxycarbonyl-6-oxo-3-[2,3,4-trihydroxy-6-[4-hydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl]oxycarbonylphenyl]oxane-4-carboxylic acid

Details

• Internal ID: 020b9ef7-367e-4686-b17c-e852b584f049
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: 2-methoxycarbonyl-6-oxo-3-[2,3,4-trihydroxy-6-[4-hydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl]oxycarbonylphenyl]oxane-4-carboxylic acid
• SMILES (Canonical): COC(=O)C1C(C(CC(=O)O1)C(=O)O)C2=C(C(=C(C=C2C(=O)OC3C(CC(OC3OC(=O)C4=CC(=C(C(=C4)O)O)O)CO)O)O)O)O
• SMILES (Isomeric): COC(=O)C1C(C(CC(=O)O1)C(=O)O)C2=C(C(=C(C=C2C(=O)OC3C(CC(OC3OC(=O)C4=CC(=C(C(=C4)O)O)O)CO)O)O)O)O
• InChI: InChI=1S/C28H28O19/c1-43-27(42)23-18(10(24(38)39)6-16(34)45-23)17-11(5-14(32)20(36)21(17)37)26(41)46-22-15(33)4-9(7-29)44-28(22)47-25(40)8-2-12(30)19(35)13(31)3-8/h2-3,5,9-10,15,18,22-23,28-33,35-37H,4,6-7H2,1H3,(H,38,39)
• InChI Key: JJQWPDOBJQPJCS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₈O₁₉
• Molecular Weight: 668.50 g/mol
• Exact Mass: 668.12247866 g/mol
• Topological Polar Surface Area (TPSA): 314.00 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): -0.96
• H-Bond Acceptor: 18
• H-Bond Donor: 9
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7468	74.68%
Caco-2	-	0.8767	87.67%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5894	58.94%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.7366	73.66%
OATP1B3 inhibitior	+	0.9557	95.57%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.5124	51.24%
P-glycoprotein inhibitior	+	0.6675	66.75%
P-glycoprotein substrate	+	0.6019	60.19%
CYP3A4 substrate	+	0.6638	66.38%
CYP2C9 substrate	-	0.7974	79.74%
CYP2D6 substrate	-	0.8663	86.63%
CYP3A4 inhibition	-	0.9128	91.28%
CYP2C9 inhibition	-	0.9246	92.46%
CYP2C19 inhibition	-	0.9617	96.17%
CYP2D6 inhibition	-	0.9529	95.29%
CYP1A2 inhibition	-	0.9556	95.56%
CYP2C8 inhibition	+	0.6834	68.34%
CYP inhibitory promiscuity	-	0.9252	92.52%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.7286	72.86%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.9055	90.55%
Skin irritation	-	0.8481	84.81%
Skin corrosion	-	0.9526	95.26%
Ames mutagenesis	-	0.5154	51.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7399	73.99%
Micronuclear	+	0.6192	61.92%
Hepatotoxicity	-	0.6226	62.26%
skin sensitisation	-	0.9249	92.49%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6035	60.35%
Acute Oral Toxicity (c)	III	0.7516	75.16%
Estrogen receptor binding	+	0.8153	81.53%
Androgen receptor binding	+	0.7515	75.15%
Thyroid receptor binding	-	0.5389	53.89%
Glucocorticoid receptor binding	+	0.5683	56.83%
Aromatase binding	+	0.5424	54.24%
PPAR gamma	+	0.6403	64.03%
Honey bee toxicity	-	0.7859	78.59%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.6750	67.50%

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	99.41%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	96.01%	97.79%
CHEMBL2581	P07339	Cathepsin D	93.51%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.98%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.42%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.17%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.25%	97.36%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	90.19%	83.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.19%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	89.10%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.02%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.60%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.64%	89.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.68%	94.42%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.66%	99.23%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.50%	96.90%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.06%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	83.37%	94.73%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.34%	94.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.27%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.06%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.57%	92.62%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.55%	93.03%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.33%	81.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.29%	89.34%
CHEMBL5255	O00206	Toll-like receptor 4	81.28%	92.50%
CHEMBL4208	P20618	Proteasome component C5	80.75%	90.00%

Plants that contains it

• Phyllanthus emblica

Cross-Links

• PubChem: 5318051
• NPASS: NPC147714