CID 163049308

Details

• Internal ID: e189a6d6-7442-4bfe-81c2-0cc60dc5865f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• SMILES (Canonical): CC1=CC2C(=C(C(=O)O2)COC(=O)C)C(C(=C=CCC1)C)OC(=O)C
• SMILES (Isomeric): CC1=CC2C(=C(C(=O)O2)COC(=O)C)C(C(=C=CCC1)C)OC(=O)C
• InChI: InChI=1S/C19H22O6/c1-11-7-5-6-8-12(2)18(24-14(4)21)17-15(10-23-13(3)20)19(22)25-16(17)9-11/h6,9,16,18H,5,7,10H2,1-4H3
• InChI Key: XTPSNFZXQNJFSV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₆
• Molecular Weight: 346.40 g/mol
• Exact Mass: 346.14163842 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 2.54
• H-Bond Acceptor: 6
• 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	+	0.9928	99.28%
Caco-2	+	0.7924	79.24%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6422	64.22%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8867	88.67%
OATP1B3 inhibitior	+	0.9278	92.78%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.7593	75.93%
P-glycoprotein inhibitior	+	0.6069	60.69%
P-glycoprotein substrate	-	0.8029	80.29%
CYP3A4 substrate	+	0.6045	60.45%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8980	89.80%
CYP3A4 inhibition	-	0.7545	75.45%
CYP2C9 inhibition	-	0.7082	70.82%
CYP2C19 inhibition	-	0.8163	81.63%
CYP2D6 inhibition	-	0.8929	89.29%
CYP1A2 inhibition	+	0.8048	80.48%
CYP2C8 inhibition	-	0.6184	61.84%
CYP inhibitory promiscuity	-	0.7080	70.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5625	56.25%
Eye corrosion	-	0.9485	94.85%
Eye irritation	-	0.9048	90.48%
Skin irritation	-	0.5113	51.13%
Skin corrosion	-	0.9190	91.90%
Ames mutagenesis	+	0.5446	54.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.6566	65.66%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.6051	60.51%
skin sensitisation	-	0.7850	78.50%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.5911	59.11%
Acute Oral Toxicity (c)	III	0.6383	63.83%
Estrogen receptor binding	-	0.5295	52.95%
Androgen receptor binding	+	0.5645	56.45%
Thyroid receptor binding	-	0.5693	56.93%
Glucocorticoid receptor binding	+	0.7155	71.55%
Aromatase binding	-	0.7345	73.45%
PPAR gamma	+	0.6103	61.03%
Honey bee toxicity	-	0.8170	81.70%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9734	97.34%

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	95.32%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.64%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.10%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.95%	85.14%
CHEMBL2581	P07339	Cathepsin D	90.09%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.62%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	84.72%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.66%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.35%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.90%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	83.81%	83.82%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.37%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.04%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.00%	94.45%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.52%	90.93%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.37%	94.00%

Plants that contains it

• Lepidaploa lilacina

Cross-Links

• PubChem: 163049308
• LOTUS: LTS0255302
• wikiData: Q105341766