CID 139586844

Details

• Internal ID: 119ef317-d876-434d-80da-ca0210ac4cd4
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: 3-[2-[2-[3-(3,4-dihydroxybutanoyloxy)butanoyloxy]propyl]-4,6-dihydroxybenzoyl]oxybutanoic acid
• InChI: InChI=1S/C22H30O12/c1-11(32-19(29)6-13(3)33-20(30)9-16(25)10-23)4-14-7-15(24)8-17(26)21(14)22(31)34-12(2)5-18(27)28/h7-8,11-13,16,23-26H,4-6,9-10H2,1-3H3,(H,27,28)
• InChI Key: SWKSTCJDEZFJJE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₁₂
• Molecular Weight: 486.50 g/mol
• Exact Mass: 486.17372639 g/mol
• Topological Polar Surface Area (TPSA): 197.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.66
• H-Bond Acceptor: 11
• H-Bond Donor: 5
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7722	77.22%
Caco-2	-	0.7945	79.45%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7774	77.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8681	86.81%
OATP1B3 inhibitior	+	0.8994	89.94%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5115	51.15%
P-glycoprotein inhibitior	-	0.4893	48.93%
P-glycoprotein substrate	-	0.7340	73.40%
CYP3A4 substrate	+	0.5451	54.51%
CYP2C9 substrate	-	0.5988	59.88%
CYP2D6 substrate	-	0.8717	87.17%
CYP3A4 inhibition	-	0.7637	76.37%
CYP2C9 inhibition	-	0.8870	88.70%
CYP2C19 inhibition	-	0.9378	93.78%
CYP2D6 inhibition	-	0.9333	93.33%
CYP1A2 inhibition	-	0.5400	54.00%
CYP2C8 inhibition	-	0.6912	69.12%
CYP inhibitory promiscuity	-	0.9754	97.54%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.7488	74.88%
Eye corrosion	-	0.9942	99.42%
Eye irritation	-	0.9120	91.20%
Skin irritation	-	0.8293	82.93%
Skin corrosion	-	0.9655	96.55%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4938	49.38%
Micronuclear	-	0.7366	73.66%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.6650	66.50%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6153	61.53%
Acute Oral Toxicity (c)	III	0.6957	69.57%
Estrogen receptor binding	+	0.7311	73.11%
Androgen receptor binding	+	0.7622	76.22%
Thyroid receptor binding	+	0.5651	56.51%
Glucocorticoid receptor binding	+	0.6830	68.30%
Aromatase binding	+	0.5405	54.05%
PPAR gamma	+	0.6349	63.49%
Honey bee toxicity	-	0.8146	81.46%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9539	95.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.25%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.09%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.48%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.46%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.05%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.68%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.42%	95.50%
CHEMBL2535	P11166	Glucose transporter	84.20%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.42%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.91%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.68%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.05%	95.56%
CHEMBL4208	P20618	Proteasome component C5	80.38%	90.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.23%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586844
• LOTUS: LTS0145833
• wikiData: Q77515884