Heptagalloylglucose

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	5cbdc91b-6868-4f6d-a00c-44621494056e
Taxonomy	Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
IUPAC Name	(3S,4S,5R,6S)-3,4,5,6,7-pentahydroxy-3,4,5,6,7-pentakis(3,4,5-trihydroxybenzoyl)-1,8-bis(3,4,5-trihydroxyphenyl)octane-1,2,8-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C55H40O34/c56-22-1-15(2-23(57)37(22)71)36(70)50(84)52(86,46(80)18-7-28(62)40(74)29(63)8-18)54(88,48(82)20-11-32(66)42(76)33(67)12-20)55(89,49(83)21-13-34(68)43(77)35(69)14-21)53(87,47(81)19-9-30(64)41(75)31(65)10-19)51(85,44(78)16-3-24(58)38(72)25(59)4-16)45(79)17-5-26(60)39(73)27(61)6-17/h1-14,56-69,71-77,85-89H/t52-,53+,54+,55+/m0/s1
InChI Key	GXGAUIGNEDMDTC-LMABNOJKSA-N
Popularity	30 references in papers

Physical and Chemical Properties

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Molecular Formula	C₅₅H₄₀O₃₄
Molecular Weight	1244.90 g/mol
Exact Mass	1244.1400983 g/mol
Topological Polar Surface Area (TPSA)	663.00 Å²
XlogP	-1.50
Atomic LogP (AlogP)	-0.79
H-Bond Acceptor	34
H-Bond Donor	26
Rotatable Bonds	19

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	+	0.9032	90.32%
Caco-2	-	0.8744	87.44%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7628	76.28%
OATP2B1 inhibitior	+	0.7186	71.86%
OATP1B1 inhibitior	+	0.8684	86.84%
OATP1B3 inhibitior	+	0.9439	94.39%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.7852	78.52%
P-glycoprotein inhibitior	+	0.6873	68.73%
P-glycoprotein substrate	-	0.9230	92.30%
CYP3A4 substrate	-	0.6026	60.26%
CYP2C9 substrate	-	0.8075	80.75%
CYP2D6 substrate	-	0.7818	78.18%
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	-	0.7255	72.55%
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	-	0.8211	82.11%
Skin irritation	+	0.5434	54.34%
Skin corrosion	-	0.7371	73.71%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7642	76.42%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.7625	76.25%
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	-	0.8060	80.60%
Acute Oral Toxicity (c)	III	0.8631	86.31%
Estrogen receptor binding	+	0.7411	74.11%
Androgen receptor binding	+	0.7655	76.55%
Thyroid receptor binding	+	0.5284	52.84%
Glucocorticoid receptor binding	+	0.6258	62.58%
Aromatase binding	+	0.5291	52.91%
PPAR gamma	+	0.7397	73.97%
Honey bee toxicity	-	0.9419	94.19%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9782	97.82%

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	95.70%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.30%	99.17%
CHEMBL3194	P02766	Transthyretin	85.09%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	84.94%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.52%	86.33%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.18%	95.64%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	81.16%	83.57%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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