CID 163191223

Details

• Internal ID: 99f65522-b12c-4a7d-aa1e-52ab75118e76
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: 2-[(2S,3S,4S)-3-formyl-5-methoxycarbonyl-2-methyl-3,4-dihydro-2H-pyran-4-yl]acetic acid
• SMILES (Canonical): CC1C(C(C(=CO1)C(=O)OC)CC(=O)O)C=O.CC1C(C(C(=CO1)C(=O)OC)CC(=O)O)C=O
• SMILES (Isomeric): C[C@H]1[C@H]([C@@H](C(=CO1)C(=O)OC)CC(=O)O)C=O.C[C@H]1[C@H]([C@@H](C(=CO1)C(=O)OC)CC(=O)O)C=O
• InChI: InChI=1S/2C11H14O6/c2*1-6-8(4-12)7(3-10(13)14)9(5-17-6)11(15)16-2/h2*4-8H,3H2,1-2H3,(H,13,14)/t2*6-,7-,8+/m00/s1
• InChI Key: PNLBOQYXBFSIJC-XLHPMZFVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₈O₁₂
• Molecular Weight: 484.40 g/mol
• Exact Mass: 484.15807632 g/mol
• Topological Polar Surface Area (TPSA): 180.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.74
• H-Bond Acceptor: 10
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8587	85.87%
Caco-2	+	0.5620	56.20%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7805	78.05%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.7229	72.29%
OATP1B3 inhibitior	+	0.9141	91.41%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8781	87.81%
P-glycoprotein inhibitior	-	0.7209	72.09%
P-glycoprotein substrate	-	0.8329	83.29%
CYP3A4 substrate	-	0.5372	53.72%
CYP2C9 substrate	+	0.8047	80.47%
CYP2D6 substrate	-	0.8948	89.48%
CYP3A4 inhibition	-	0.8016	80.16%
CYP2C9 inhibition	-	0.8573	85.73%
CYP2C19 inhibition	-	0.8390	83.90%
CYP2D6 inhibition	-	0.9202	92.02%
CYP1A2 inhibition	-	0.9391	93.91%
CYP2C8 inhibition	-	0.7277	72.77%
CYP inhibitory promiscuity	-	0.6956	69.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7641	76.41%
Carcinogenicity (trinary)	Non-required	0.4958	49.58%
Eye corrosion	-	0.9729	97.29%
Eye irritation	+	0.5383	53.83%
Skin irritation	-	0.7392	73.92%
Skin corrosion	-	0.9649	96.49%
Ames mutagenesis	-	0.5354	53.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6968	69.68%
Micronuclear	+	0.5059	50.59%
Hepatotoxicity	+	0.5124	51.24%
skin sensitisation	-	0.7777	77.77%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.6667	66.67%
Acute Oral Toxicity (c)	III	0.6501	65.01%
Estrogen receptor binding	+	0.6605	66.05%
Androgen receptor binding	+	0.5355	53.55%
Thyroid receptor binding	-	0.5579	55.79%
Glucocorticoid receptor binding	+	0.5964	59.64%
Aromatase binding	-	0.6433	64.33%
PPAR gamma	-	0.6657	66.57%
Honey bee toxicity	-	0.9304	93.04%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	+	0.6478	64.78%

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	94.95%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.12%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	88.98%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.26%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.30%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	85.58%	91.49%
CHEMBL5028	O14672	ADAM10	80.17%	97.50%

Plants that contains it

• Olea europaea

Cross-Links

• PubChem: 163191223
• LOTUS: LTS0000944
• wikiData: Q105212027