CID 139584639

Details

• Internal ID: 4c9f6405-2d63-4824-9a77-92de6689accb
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: methyl 4-acetyloxy-3-hydroxycyclohexene-1-carboxylate
• InChI: InChI=1S/C10H14O5/c1-6(11)15-9-4-3-7(5-8(9)12)10(13)14-2/h5,8-9,12H,3-4H2,1-2H3
• InChI Key: ZEQHTIZCTRWTEP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₅
• Molecular Weight: 214.21 g/mol
• Exact Mass: 214.08412354 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.17
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9222	92.22%
Caco-2	-	0.6538	65.38%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.9022	90.22%
OATP2B1 inhibitior	-	0.8520	85.20%
OATP1B1 inhibitior	+	0.9272	92.72%
OATP1B3 inhibitior	+	0.9527	95.27%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9723	97.23%
P-glycoprotein inhibitior	-	0.9658	96.58%
P-glycoprotein substrate	-	0.9226	92.26%
CYP3A4 substrate	+	0.5485	54.85%
CYP2C9 substrate	-	0.5928	59.28%
CYP2D6 substrate	-	0.8915	89.15%
CYP3A4 inhibition	-	0.9671	96.71%
CYP2C9 inhibition	-	0.9141	91.41%
CYP2C19 inhibition	-	0.8792	87.92%
CYP2D6 inhibition	-	0.8604	86.04%
CYP1A2 inhibition	-	0.8868	88.68%
CYP2C8 inhibition	-	0.8779	87.79%
CYP inhibitory promiscuity	-	0.9454	94.54%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8072	80.72%
Carcinogenicity (trinary)	Non-required	0.6913	69.13%
Eye corrosion	-	0.9493	94.93%
Eye irritation	-	0.5757	57.57%
Skin irritation	-	0.6430	64.30%
Skin corrosion	-	0.9547	95.47%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3611	36.11%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.7310	73.10%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.5761	57.61%
Acute Oral Toxicity (c)	III	0.6289	62.89%
Estrogen receptor binding	-	0.8326	83.26%
Androgen receptor binding	-	0.8140	81.40%
Thyroid receptor binding	-	0.7585	75.85%
Glucocorticoid receptor binding	-	0.7890	78.90%
Aromatase binding	-	0.8811	88.11%
PPAR gamma	-	0.8733	87.33%
Honey bee toxicity	-	0.8918	89.18%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.7602	76.02%

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	96.45%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.29%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.70%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.57%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	83.97%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.57%	94.33%
CHEMBL5028	O14672	ADAM10	81.02%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.65%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.54%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584639
• LOTUS: LTS0129700
• wikiData: Q77372954