Sanguisorbic acid

Details

• Internal ID: 2b85d14d-5b5f-4300-af03-6bc4686a0d58
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: 2-(5-carboxy-2,3-dihydroxyphenoxy)-6-(6-carboxy-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoic acid
• InChI: InChI=1S/C21H14O15/c22-6-1-4(19(30)31)2-8(12(6)24)36-18-11(21(34)35)10(15(27)16(28)17(18)29)9-5(20(32)33)3-7(23)13(25)14(9)26/h1-3,22-29H,(H,30,31)(H,32,33)(H,34,35)
• InChI Key: IGSQOFHPQLBLHF-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₁₄O₁₅
• Molecular Weight: 506.30 g/mol
• Exact Mass: 506.03326974 g/mol
• Topological Polar Surface Area (TPSA): 283.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.89
• H-Bond Acceptor: 12
• H-Bond Donor: 11
• Rotatable Bonds: 6

Synonyms

• DTXSID801030309
• Q7418169

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8770	87.70%
Caco-2	-	0.9187	91.87%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Mitochondria	0.7955	79.55%
OATP2B1 inhibitior	+	0.5800	58.00%
OATP1B1 inhibitior	+	0.8938	89.38%
OATP1B3 inhibitior	+	0.8643	86.43%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6681	66.81%
P-glycoprotein inhibitior	-	0.7732	77.32%
P-glycoprotein substrate	-	0.9217	92.17%
CYP3A4 substrate	-	0.5918	59.18%
CYP2C9 substrate	-	0.6178	61.78%
CYP2D6 substrate	-	0.8760	87.60%
CYP3A4 inhibition	-	0.9047	90.47%
CYP2C9 inhibition	-	0.7034	70.34%
CYP2C19 inhibition	-	0.9484	94.84%
CYP2D6 inhibition	-	0.9543	95.43%
CYP1A2 inhibition	-	0.8160	81.60%
CYP2C8 inhibition	+	0.7841	78.41%
CYP inhibitory promiscuity	-	0.8192	81.92%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7997	79.97%
Carcinogenicity (trinary)	Non-required	0.6612	66.12%
Eye corrosion	-	0.9954	99.54%
Eye irritation	+	0.7341	73.41%
Skin irritation	-	0.5973	59.73%
Skin corrosion	-	0.9172	91.72%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.6848	68.48%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.5837	58.37%
Acute Oral Toxicity (c)	III	0.7487	74.87%
Estrogen receptor binding	+	0.7779	77.79%
Androgen receptor binding	+	0.7158	71.58%
Thyroid receptor binding	-	0.5605	56.05%
Glucocorticoid receptor binding	+	0.6062	60.62%
Aromatase binding	-	0.6805	68.05%
PPAR gamma	+	0.5982	59.82%
Honey bee toxicity	-	0.9329	93.29%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.8050	80.50%
Fish aquatic toxicity	+	0.9924	99.24%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3194	P02766	Transthyretin	98.27%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.38%	91.11%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	93.97%	94.42%
CHEMBL1811	P34995	Prostanoid EP1 receptor	91.74%	95.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.19%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.31%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.16%	99.15%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	87.97%	87.67%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.66%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.83%	86.33%
CHEMBL2535	P11166	Glucose transporter	83.71%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.65%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	82.89%	90.20%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.79%	81.11%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	80.50%	98.11%

Plants that contains it

• Epilobium hirsutum

Cross-Links

• PubChem: 71308268
• LOTUS: LTS0065605
• wikiData: Q7418169