Hexagalloylglucose

Details

• Internal ID: 9d5a6a31-09f0-4f1f-bbee-f6a6330a1ab1
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: (2R,3S,4S,5S)-2,3,4,5,6-pentahydroxy-7-oxo-2,3,4,5,6-pentakis(3,4,5-trihydroxybenzoyl)-7-(3,4,5-trihydroxyphenyl)heptanal
• InChI: InChI=1S/C48H36O30/c49-13-44(74,38(68)14-1-20(50)32(62)21(51)2-14)46(76,41(71)17-7-26(56)35(65)27(57)8-17)48(78,43(73)19-11-30(60)37(67)31(61)12-19)47(77,42(72)18-9-28(58)36(66)29(59)10-18)45(75,39(69)15-3-22(52)33(63)23(53)4-15)40(70)16-5-24(54)34(64)25(55)6-16/h1-13,50-67,74-78H/t44-,46-,47-,48+/m1/s1
• InChI Key: AGXNCMSMGJUERA-LUAHJADVSA-N
• Popularity: 49 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₃₆O₃₀
• Molecular Weight: 1092.80 g/mol
• Exact Mass: 1092.12913973 g/mol
• Topological Polar Surface Area (TPSA): 585.00 Ų
• XlogP: -2.00
• Atomic LogP (AlogP): -1.16
• H-Bond Acceptor: 30
• H-Bond Donor: 23
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9032	90.32%
Caco-2	-	0.8764	87.64%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7628	76.28%
OATP2B1 inhibitior	+	0.7191	71.91%
OATP1B1 inhibitior	+	0.8173	81.73%
OATP1B3 inhibitior	+	0.9439	94.39%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8664	86.64%
P-glycoprotein inhibitior	+	0.6629	66.29%
P-glycoprotein substrate	-	0.9200	92.00%
CYP3A4 substrate	-	0.5919	59.19%
CYP2C9 substrate	-	0.8067	80.67%
CYP2D6 substrate	-	0.7908	79.08%
CYP3A4 inhibition	-	0.7111	71.11%
CYP2C9 inhibition	-	0.6828	68.28%
CYP2C19 inhibition	-	0.9285	92.85%
CYP2D6 inhibition	-	0.8896	88.96%
CYP1A2 inhibition	-	0.5389	53.89%
CYP2C8 inhibition	-	0.6579	65.79%
CYP inhibitory promiscuity	-	0.8246	82.46%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7597	75.97%
Carcinogenicity (trinary)	Non-required	0.6076	60.76%
Eye corrosion	-	0.9864	98.64%
Eye irritation	-	0.7894	78.94%
Skin irritation	+	0.5434	54.34%
Skin corrosion	-	0.7371	73.71%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7866	78.66%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	+	0.6190	61.90%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.7452	74.52%
Acute Oral Toxicity (c)	III	0.8631	86.31%
Estrogen receptor binding	+	0.7818	78.18%
Androgen receptor binding	+	0.7697	76.97%
Thyroid receptor binding	+	0.5187	51.87%
Glucocorticoid receptor binding	+	0.6108	61.08%
Aromatase binding	+	0.5429	54.29%
PPAR gamma	+	0.7438	74.38%
Honey bee toxicity	-	0.9479	94.79%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9782	97.82%

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	93.57%	91.11%
CHEMBL3194	P02766	Transthyretin	90.51%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.02%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	86.88%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.70%	99.17%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	86.67%	95.64%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	85.36%	83.57%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.93%	86.33%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	84.52%	98.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.52%	89.00%

Plants that contains it

• Paeonia lactiflora
• Quercus infectoria
• Rhus chinensis
• Rhus typhina

Cross-Links

• PubChem: 129630523
• LOTUS: LTS0099392
• wikiData: Q76856237