CID 163032641

Details

• Internal ID: 4534879e-236f-4bf8-9f74-faff496f397a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• SMILES (Canonical): CC1=C=CCCC(C=C2C(=C(C(=O)O2)COC(=O)C)C1OC(=O)C)(C)O
• SMILES (Isomeric): CC1=C=CCC[C@@](/C=C/2\C(=C(C(=O)O2)COC(=O)C)[C@H]1OC(=O)C)(C)O
• InChI: InChI=1S/C19H22O7/c1-11-7-5-6-8-19(4,23)9-15-16(17(11)25-13(3)21)14(18(22)26-15)10-24-12(2)20/h5,9,17,23H,6,8,10H2,1-4H3/b15-9+/t7?,17-,19+/m0/s1
• InChI Key: RLPMDLKULWNQNO-XJVKKLNZSA-N
• Popularity: 1 reference 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): 99.10 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): 1.86
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9925	99.25%
Caco-2	+	0.7487	74.87%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7373	73.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9055	90.55%
OATP1B3 inhibitior	+	0.9331	93.31%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6521	65.21%
BSEP inhibitior	-	0.5104	51.04%
P-glycoprotein inhibitior	-	0.5319	53.19%
P-glycoprotein substrate	-	0.7573	75.73%
CYP3A4 substrate	+	0.6464	64.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8948	89.48%
CYP3A4 inhibition	-	0.6842	68.42%
CYP2C9 inhibition	-	0.7384	73.84%
CYP2C19 inhibition	-	0.9259	92.59%
CYP2D6 inhibition	-	0.9507	95.07%
CYP1A2 inhibition	-	0.6013	60.13%
CYP2C8 inhibition	+	0.4777	47.77%
CYP inhibitory promiscuity	-	0.9312	93.12%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5394	53.94%
Eye corrosion	-	0.9807	98.07%
Eye irritation	-	0.8934	89.34%
Skin irritation	+	0.5353	53.53%
Skin corrosion	-	0.8838	88.38%
Ames mutagenesis	-	0.5354	53.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4150	41.50%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.5956	59.56%
skin sensitisation	-	0.8438	84.38%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.6465	64.65%
Acute Oral Toxicity (c)	III	0.5361	53.61%
Estrogen receptor binding	+	0.6300	63.00%
Androgen receptor binding	+	0.5758	57.58%
Thyroid receptor binding	+	0.5615	56.15%
Glucocorticoid receptor binding	+	0.7567	75.67%
Aromatase binding	-	0.6332	63.32%
PPAR gamma	+	0.6889	68.89%
Honey bee toxicity	-	0.8655	86.55%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5650	56.50%
Fish aquatic toxicity	+	0.8991	89.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.89%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.97%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.74%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.51%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.44%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.06%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.14%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.54%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.52%	94.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.90%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.79%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	84.09%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.16%	97.09%
CHEMBL5028	O14672	ADAM10	80.06%	97.50%

Plants that contains it

• Lepidaploa lilacina

Cross-Links

• PubChem: 163032641
• LOTUS: LTS0018467
• wikiData: Q105240433