5,6,7,12,13,14-Hexahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione

Details

• Internal ID: 28eabe20-3307-4a25-bfaf-ea5b721fc818
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: 5,6,7,12,13,14-hexahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione
• InChI: InChI=1S/C14H6O10/c15-5-3-1-2-4(14(22)23-11(1)9(19)7(5)17)6(16)8(18)10(20)12(2)24-13(3)21/h15-20H
• InChI Key: JKULOEQBHREGAP-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₆O₁₀
• Molecular Weight: 334.19 g/mol
• Exact Mass: 333.99609638 g/mol
• Topological Polar Surface Area (TPSA): 174.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 0.72
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6533	65.33%
Caco-2	-	0.8856	88.56%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5553	55.53%
OATP2B1 inhibitior	-	0.6964	69.64%
OATP1B1 inhibitior	+	0.8873	88.73%
OATP1B3 inhibitior	+	0.9673	96.73%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9444	94.44%
P-glycoprotein inhibitior	-	0.9373	93.73%
P-glycoprotein substrate	-	0.9814	98.14%
CYP3A4 substrate	-	0.6672	66.72%
CYP2C9 substrate	-	0.5779	57.79%
CYP2D6 substrate	-	0.8765	87.65%
CYP3A4 inhibition	-	0.7688	76.88%
CYP2C9 inhibition	-	0.8365	83.65%
CYP2C19 inhibition	-	0.9060	90.60%
CYP2D6 inhibition	-	0.9640	96.40%
CYP1A2 inhibition	-	0.7113	71.13%
CYP2C8 inhibition	-	0.9676	96.76%
CYP inhibitory promiscuity	-	0.9338	93.38%
UGT catelyzed	+	0.6362	63.62%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.7379	73.79%
Eye corrosion	-	0.9917	99.17%
Eye irritation	+	0.9310	93.10%
Skin irritation	+	0.5280	52.80%
Skin corrosion	-	0.9354	93.54%
Ames mutagenesis	-	0.5964	59.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.7611	76.11%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	-	0.7790	77.90%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.5970	59.70%
Acute Oral Toxicity (c)	II	0.4858	48.58%
Estrogen receptor binding	-	0.7318	73.18%
Androgen receptor binding	-	0.6129	61.29%
Thyroid receptor binding	-	0.7114	71.14%
Glucocorticoid receptor binding	+	0.5534	55.34%
Aromatase binding	-	0.7077	70.77%
PPAR gamma	+	0.6446	64.46%
Honey bee toxicity	-	0.8620	86.20%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9400	94.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	96.24%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.12%	91.11%
CHEMBL2581	P07339	Cathepsin D	87.28%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.19%	94.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	83.29%	85.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.33%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.05%	89.00%

Plants that contains it

• Potentilla chrysantha

Cross-Links

• PubChem: 11588031
• LOTUS: LTS0219410
• wikiData: Q105130529