CID 85192074

Details

• Internal ID: 97cc58ae-968a-43e0-b8c9-19180756492a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• SMILES (Canonical): CC1CC(C2(C(C13CC(OC3=O)C4=COC=C4)CC(CC25CO5)OC(=O)C)COC(=O)C)OC(=O)C
• SMILES (Isomeric): CC1CC(C2(C(C13CC(OC3=O)C4=COC=C4)CC(CC25CO5)OC(=O)C)COC(=O)C)OC(=O)C
• InChI: InChI=1S/C26H32O10/c1-14-7-22(35-17(4)29)26(13-32-15(2)27)21(8-19(34-16(3)28)9-24(26)12-33-24)25(14)10-20(36-23(25)30)18-5-6-31-11-18/h5-6,11,14,19-22H,7-10,12-13H2,1-4H3
• InChI Key: BVKLUYUFIJHFAO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₂O₁₀
• Molecular Weight: 504.50 g/mol
• Exact Mass: 504.19954721 g/mol
• Topological Polar Surface Area (TPSA): 131.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.89
• H-Bond Acceptor: 10
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9865	98.65%
Caco-2	-	0.7323	73.23%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7430	74.30%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7962	79.62%
OATP1B3 inhibitior	+	0.9315	93.15%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7964	79.64%
P-glycoprotein inhibitior	+	0.6559	65.59%
P-glycoprotein substrate	-	0.5346	53.46%
CYP3A4 substrate	+	0.6649	66.49%
CYP2C9 substrate	-	0.6062	60.62%
CYP2D6 substrate	-	0.8370	83.70%
CYP3A4 inhibition	-	0.6065	60.65%
CYP2C9 inhibition	-	0.6394	63.94%
CYP2C19 inhibition	-	0.5827	58.27%
CYP2D6 inhibition	-	0.9429	94.29%
CYP1A2 inhibition	-	0.8810	88.10%
CYP2C8 inhibition	+	0.5688	56.88%
CYP inhibitory promiscuity	-	0.6769	67.69%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5382	53.82%
Eye corrosion	-	0.9853	98.53%
Eye irritation	-	0.8810	88.10%
Skin irritation	-	0.7972	79.72%
Skin corrosion	-	0.9493	94.93%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8548	85.48%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8169	81.69%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.7206	72.06%
Acute Oral Toxicity (c)	III	0.4478	44.78%
Estrogen receptor binding	+	0.8988	89.88%
Androgen receptor binding	+	0.6765	67.65%
Thyroid receptor binding	+	0.5720	57.20%
Glucocorticoid receptor binding	+	0.7780	77.80%
Aromatase binding	+	0.7091	70.91%
PPAR gamma	+	0.6609	66.09%
Honey bee toxicity	-	0.7877	78.77%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9960	99.60%

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	97.57%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.36%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.25%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.26%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.41%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.35%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.43%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.06%	89.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.48%	94.80%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.89%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.15%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	82.35%	97.79%
CHEMBL340	P08684	Cytochrome P450 3A4	81.28%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.17%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	80.16%	90.17%

Plants that contains it

• Teucrium massiliense

Cross-Links

• PubChem: 85192074
• LOTUS: LTS0127319
• wikiData: Q104946621