CID 11442594

Details

• Internal ID: 2115eec1-7ccd-4109-ac5b-a5f0284a3181
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• InChI: InChI=1S/C24H30O9/c1-14-9-19(32-16(3)26)23(13-30-15(2)25)21(12-31-21)6-4-7-24(23,28)22(14)10-18(33-20(22)27)17-5-8-29-11-17/h5,8,11,14,18-19,28H,4,6-7,9-10,12-13H2,1-3H3/t14-,18+,19-,21+,22+,23+,24+/m1/s1
• InChI Key: GIYDSLONBFTQJS-LPBXKUOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₀O₉
• Molecular Weight: 462.50 g/mol
• Exact Mass: 462.18898253 g/mol
• Topological Polar Surface Area (TPSA): 125.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 2.46
• H-Bond Acceptor: 9
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9802	98.02%
Caco-2	-	0.6963	69.63%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8230	82.30%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7684	76.84%
OATP1B3 inhibitior	+	0.8549	85.49%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7037	70.37%
BSEP inhibitior	+	0.6481	64.81%
P-glycoprotein inhibitior	-	0.4718	47.18%
P-glycoprotein substrate	+	0.5231	52.31%
CYP3A4 substrate	+	0.6692	66.92%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8430	84.30%
CYP3A4 inhibition	+	0.5494	54.94%
CYP2C9 inhibition	-	0.6058	60.58%
CYP2C19 inhibition	-	0.6927	69.27%
CYP2D6 inhibition	-	0.9482	94.82%
CYP1A2 inhibition	-	0.8932	89.32%
CYP2C8 inhibition	+	0.4702	47.02%
CYP inhibitory promiscuity	-	0.8913	89.13%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5442	54.42%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9064	90.64%
Skin irritation	-	0.7104	71.04%
Skin corrosion	-	0.9411	94.11%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8639	86.39%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.6327	63.27%
skin sensitisation	-	0.9159	91.59%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.6654	66.54%
Acute Oral Toxicity (c)	I	0.4689	46.89%
Estrogen receptor binding	+	0.8944	89.44%
Androgen receptor binding	+	0.7090	70.90%
Thyroid receptor binding	+	0.5600	56.00%
Glucocorticoid receptor binding	+	0.7684	76.84%
Aromatase binding	+	0.6895	68.95%
PPAR gamma	+	0.6374	63.74%
Honey bee toxicity	-	0.8101	81.01%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9899	98.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.21%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.95%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.26%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.79%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.30%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.78%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.02%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.14%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.94%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.57%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.95%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.71%	94.00%
CHEMBL2581	P07339	Cathepsin D	85.00%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.75%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.53%	99.23%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.42%	94.80%

Plants that contains it

• Teucrium fruticans

Cross-Links

• PubChem: 11442594
• LOTUS: LTS0151456
• wikiData: Q105009263