(6,7,8,11,12,13,22,23-Octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-6,8,10,12-tetraen-21-yl) 3,4,5-trihydroxybenzoate

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	9087a2b8-0fb8-49ce-96b4-cb7543ff7294
Taxonomy	Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name	(6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-6,8,10,12-tetraen-21-yl) 3,4,5-trihydroxybenzoate
SMILES (Canonical)	C1C2C(=C(C(=C1O)O)O)C3=C(C(=C(CC3C(=O)OC4C(C(COC2=O)OC(C4O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O
SMILES (Isomeric)	C1C2C(=C(C(=C1O)O)O)C3=C(C(=C(CC3C(=O)OC4C(C(COC2=O)OC(C4O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O
InChI	InChI=1S/C27H26O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-2,7-8,13,19,22-23,27-38H,3-5H2
InChI Key	GCYIQTOCHJBSMY-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₇H₂₆O₁₈
Molecular Weight	638.50 g/mol
Exact Mass	638.11191398 g/mol
Topological Polar Surface Area (TPSA)	311.00 Å²
XlogP	-2.60
Atomic LogP (AlogP)	0.19
H-Bond Acceptor	18
H-Bond Donor	11
Rotatable Bonds	2

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8167	81.67%
Caco-2	-	0.9109	91.09%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6098	60.98%
OATP2B1 inhibitior	-	0.7098	70.98%
OATP1B1 inhibitior	+	0.8072	80.72%
OATP1B3 inhibitior	+	0.9502	95.02%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7039	70.39%
P-glycoprotein inhibitior	+	0.5734	57.34%
P-glycoprotein substrate	-	0.6310	63.10%
CYP3A4 substrate	+	0.6291	62.91%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8523	85.23%
CYP3A4 inhibition	-	0.8884	88.84%
CYP2C9 inhibition	-	0.7442	74.42%
CYP2C19 inhibition	-	0.6710	67.10%
CYP2D6 inhibition	-	0.7702	77.02%
CYP1A2 inhibition	-	0.7446	74.46%
CYP2C8 inhibition	+	0.5467	54.67%
CYP inhibitory promiscuity	-	0.9177	91.77%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6858	68.58%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.8688	86.88%
Skin irritation	-	0.7520	75.20%
Skin corrosion	-	0.9478	94.78%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7503	75.03%
Micronuclear	+	0.5974	59.74%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.7687	76.87%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7560	75.60%
Acute Oral Toxicity (c)	III	0.3534	35.34%
Estrogen receptor binding	+	0.7885	78.85%
Androgen receptor binding	+	0.7551	75.51%
Thyroid receptor binding	-	0.5501	55.01%
Glucocorticoid receptor binding	-	0.5256	52.56%
Aromatase binding	-	0.5131	51.31%
PPAR gamma	+	0.6366	63.66%
Honey bee toxicity	-	0.7260	72.60%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9553	95.53%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	99.33%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.20%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.18%	94.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	89.17%	83.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.28%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.94%	99.17%
CHEMBL3194	P02766	Transthyretin	86.62%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.54%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.94%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.81%	99.23%
CHEMBL2581	P07339	Cathepsin D	84.73%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.57%	89.34%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.19%	90.24%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.92%	90.71%
CHEMBL4040	P28482	MAP kinase ERK2	82.83%	83.82%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.78%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.55%	91.07%
CHEMBL3401	O75469	Pregnane X receptor	82.22%	94.73%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.14%	92.94%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.58%	95.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.52%	92.62%
CHEMBL5255	O00206	Toll-like receptor 4	80.26%	92.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.