3,5,10,13,15,20-Hexaoxahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,11(22),12(16),17-hexaene-9,19-dione

Details

• Internal ID: a0170854-8ba7-44b8-be5d-c29066f91515
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: 3,5,10,13,15,20-hexaoxahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,11(22),12(16),17-hexaene-9,19-dione
• InChI: InChI=1S/C16H6O8/c17-15-5-1-7-11(21-3-19-7)13-9(5)10-6(16(18)24-13)2-8-12(14(10)23-15)22-4-20-8/h1-2H,3-4H2
• InChI Key: VLICLHUFTCNMON-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₆O₈
• Molecular Weight: 326.21 g/mol
• Exact Mass: 326.00626715 g/mol
• Topological Polar Surface Area (TPSA): 89.50 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.95
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9838	98.38%
Caco-2	-	0.5665	56.65%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6761	67.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9604	96.04%
OATP1B3 inhibitior	+	0.9691	96.91%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.5165	51.65%
P-glycoprotein inhibitior	-	0.6470	64.70%
P-glycoprotein substrate	-	0.9683	96.83%
CYP3A4 substrate	-	0.6568	65.68%
CYP2C9 substrate	-	0.8427	84.27%
CYP2D6 substrate	-	0.8575	85.75%
CYP3A4 inhibition	+	0.6313	63.13%
CYP2C9 inhibition	+	0.7094	70.94%
CYP2C19 inhibition	+	0.7845	78.45%
CYP2D6 inhibition	+	0.5495	54.95%
CYP1A2 inhibition	+	0.7551	75.51%
CYP2C8 inhibition	-	0.9552	95.52%
CYP inhibitory promiscuity	+	0.5934	59.34%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4915	49.15%
Eye corrosion	-	0.9653	96.53%
Eye irritation	+	0.6257	62.57%
Skin irritation	-	0.6199	61.99%
Skin corrosion	-	0.9297	92.97%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4342	43.42%
Micronuclear	+	0.7974	79.74%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.6354	63.54%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.7389	73.89%
Acute Oral Toxicity (c)	III	0.5780	57.80%
Estrogen receptor binding	+	0.6433	64.33%
Androgen receptor binding	+	0.6736	67.36%
Thyroid receptor binding	+	0.5464	54.64%
Glucocorticoid receptor binding	+	0.7353	73.53%
Aromatase binding	+	0.7651	76.51%
PPAR gamma	+	0.7584	75.84%
Honey bee toxicity	-	0.8055	80.55%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9326	93.26%

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	98.50%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.00%	96.77%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	93.39%	89.34%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	92.34%	94.80%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.35%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.09%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.93%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.62%	94.00%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	86.14%	80.96%
CHEMBL2581	P07339	Cathepsin D	84.24%	98.95%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	84.01%	83.57%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.59%	92.62%
CHEMBL2039	P27338	Monoamine oxidase B	83.28%	92.51%
CHEMBL3401	O75469	Pregnane X receptor	82.02%	94.73%

Plants that contains it

• Medinilla fengii

Cross-Links

• PubChem: 163086835
• LOTUS: LTS0025842
• wikiData: Q105288421