CID 162913472

Details

• Internal ID: 0d3d3431-d7ed-4924-b9a6-c95fede609bb
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• SMILES (Canonical): CC1=C=CCCC2(C(O2)C3C(=C(C(=O)O3)COC(=O)C)C1OC(=O)C)C
• SMILES (Isomeric): CC1=C=CCCC2(C(O2)C3C(=C(C(=O)O3)COC(=O)C)C1OC(=O)C)C
• InChI: InChI=1S/C19H22O7/c1-10-7-5-6-8-19(4)17(26-19)16-14(15(10)24-12(3)21)13(18(22)25-16)9-23-11(2)20/h5,15-17H,6,8-9H2,1-4H3
• InChI Key: MHLJPRBQAUGTFD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₇
• Molecular Weight: 362.40 g/mol
• Exact Mass: 362.13655304 g/mol
• Topological Polar Surface Area (TPSA): 91.40 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): 1.76
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9862	98.62%
Caco-2	+	0.7177	71.77%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7214	72.14%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8806	88.06%
OATP1B3 inhibitior	+	0.9321	93.21%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.5904	59.04%
P-glycoprotein inhibitior	+	0.7168	71.68%
P-glycoprotein substrate	-	0.7524	75.24%
CYP3A4 substrate	+	0.6516	65.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8920	89.20%
CYP3A4 inhibition	-	0.7680	76.80%
CYP2C9 inhibition	-	0.7845	78.45%
CYP2C19 inhibition	-	0.8778	87.78%
CYP2D6 inhibition	-	0.9265	92.65%
CYP1A2 inhibition	-	0.6136	61.36%
CYP2C8 inhibition	-	0.5810	58.10%
CYP inhibitory promiscuity	-	0.8561	85.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.4306	43.06%
Eye corrosion	-	0.9759	97.59%
Eye irritation	-	0.9125	91.25%
Skin irritation	-	0.5480	54.80%
Skin corrosion	-	0.8799	87.99%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4713	47.13%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	+	0.6177	61.77%
skin sensitisation	-	0.7873	78.73%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.4797	47.97%
Acute Oral Toxicity (c)	III	0.5763	57.63%
Estrogen receptor binding	+	0.7806	78.06%
Androgen receptor binding	+	0.6141	61.41%
Thyroid receptor binding	+	0.5558	55.58%
Glucocorticoid receptor binding	+	0.8099	80.99%
Aromatase binding	-	0.6059	60.59%
PPAR gamma	+	0.6752	67.52%
Honey bee toxicity	-	0.7057	70.57%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5050	50.50%
Fish aquatic toxicity	+	0.9169	91.69%

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	96.74%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.22%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.94%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.39%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.20%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.47%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.92%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.39%	97.09%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.45%	97.28%
CHEMBL2581	P07339	Cathepsin D	84.86%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.69%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.02%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.48%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.76%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	81.53%	94.73%
CHEMBL230	P35354	Cyclooxygenase-2	80.08%	89.63%

Plants that contains it

• Lepidaploa lilacina

Cross-Links

• PubChem: 162913472
• LOTUS: LTS0252108
• wikiData: Q105163860