Octagalloylglucose

Details

• Internal ID: 9d98998e-8261-423f-aa70-2fdcd81a2396
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: [(3S,4S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-1,2,7-trioxo-3,4,5-tris(3,4,5-trihydroxybenzoyl)-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]-1,7-bis(3,4,5-trihydroxyphenyl)heptan-3-yl] 3,4,5-trihydroxybenzoate
• InChI: InChI=1S/C62H44O38/c63-17-59(97,51(89)19-3-28(66)44(82)29(67)4-19)61(53(91)21-7-32(70)46(84)33(71)8-21,99-57(95)24-13-38(76)49(87)39(77)14-24)62(54(92)22-9-34(72)47(85)35(73)10-22,100-58(96)25-15-40(78)50(88)41(79)16-25)60(52(90)20-5-30(68)45(83)31(69)6-20,98-56(94)23-11-36(74)48(86)37(75)12-23)55(93)42(80)18-1-26(64)43(81)27(65)2-18/h1-16,63-79,81-88,97H,17H2/t59-,60-,61+,62+/m0/s1
• InChI Key: MQGVPIVRNZEEQV-VYARWGHWSA-N
• Popularity: 22 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₄₄O₃₈
• Molecular Weight: 1397.00 g/mol
• Exact Mass: 1396.1510569 g/mol
• Topological Polar Surface Area (TPSA): 707.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.42
• H-Bond Acceptor: 38
• H-Bond Donor: 26
• Rotatable Bonds: 21

Synonyms

• SCHEMBL4801565

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8382	83.82%
Caco-2	-	0.8717	87.17%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7468	74.68%
OATP2B1 inhibitior	+	0.5761	57.61%
OATP1B1 inhibitior	+	0.7837	78.37%
OATP1B3 inhibitior	+	0.8751	87.51%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8766	87.66%
P-glycoprotein inhibitior	+	0.7460	74.60%
P-glycoprotein substrate	-	0.7862	78.62%
CYP3A4 substrate	+	0.5212	52.12%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8396	83.96%
CYP3A4 inhibition	-	0.8396	83.96%
CYP2C9 inhibition	-	0.8439	84.39%
CYP2C19 inhibition	-	0.9201	92.01%
CYP2D6 inhibition	-	0.9337	93.37%
CYP1A2 inhibition	-	0.7978	79.78%
CYP2C8 inhibition	+	0.5242	52.42%
CYP inhibitory promiscuity	-	0.9287	92.87%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8232	82.32%
Carcinogenicity (trinary)	Non-required	0.7085	70.85%
Eye corrosion	-	0.9952	99.52%
Eye irritation	-	0.8548	85.48%
Skin irritation	-	0.7927	79.27%
Skin corrosion	-	0.9516	95.16%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8048	80.48%
Micronuclear	+	0.5366	53.66%
Hepatotoxicity	-	0.6497	64.97%
skin sensitisation	-	0.6337	63.37%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.8156	81.56%
Acute Oral Toxicity (c)	III	0.8160	81.60%
Estrogen receptor binding	+	0.7849	78.49%
Androgen receptor binding	+	0.7854	78.54%
Thyroid receptor binding	+	0.5165	51.65%
Glucocorticoid receptor binding	+	0.5688	56.88%
Aromatase binding	+	0.5555	55.55%
PPAR gamma	+	0.7083	70.83%
Honey bee toxicity	-	0.9004	90.04%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5850	58.50%
Fish aquatic toxicity	+	0.9295	92.95%

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	97.84%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.51%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.72%	86.33%
CHEMBL3194	P02766	Transthyretin	88.57%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.18%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	83.22%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.53%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.89%	94.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.44%	100.00%

Plants that contains it

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

Cross-Links

• PubChem: 54085664
• LOTUS: LTS0217763
• wikiData: Q105180770