Catathelasmol E

Details

• Internal ID: 45eba646-193e-4b52-9f61-d617661c3955
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: [(4S)-5-acetyloxy-4-hydroxypentyl] acetate
• InChI: InChI=1S/C9H16O5/c1-7(10)13-5-3-4-9(12)6-14-8(2)11/h9,12H,3-6H2,1-2H3/t9-/m0/s1
• InChI Key: IINLCSVXAQHGFW-VIFPVBQESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₆O₅
• Molecular Weight: 204.22 g/mol
• Exact Mass: 204.09977361 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.25
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8633	86.33%
Caco-2	+	0.6200	62.00%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.9164	91.64%
OATP2B1 inhibitior	-	0.8450	84.50%
OATP1B1 inhibitior	+	0.9618	96.18%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.9605	96.05%
P-glycoprotein inhibitior	-	0.9745	97.45%
P-glycoprotein substrate	-	0.9232	92.32%
CYP3A4 substrate	-	0.5658	56.58%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	-	0.8433	84.33%
CYP3A4 inhibition	-	0.9230	92.30%
CYP2C9 inhibition	-	0.8967	89.67%
CYP2C19 inhibition	-	0.9355	93.55%
CYP2D6 inhibition	-	0.9474	94.74%
CYP1A2 inhibition	-	0.9282	92.82%
CYP2C8 inhibition	-	0.9877	98.77%
CYP inhibitory promiscuity	-	0.9670	96.70%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.7688	76.88%
Eye corrosion	-	0.6338	63.38%
Eye irritation	+	0.6495	64.95%
Skin irritation	-	0.8425	84.25%
Skin corrosion	-	0.9912	99.12%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5909	59.09%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.7826	78.26%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	-	0.7757	77.57%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.7206	72.06%
Acute Oral Toxicity (c)	IV	0.5410	54.10%
Estrogen receptor binding	-	0.7883	78.83%
Androgen receptor binding	-	0.8677	86.77%
Thyroid receptor binding	-	0.7956	79.56%
Glucocorticoid receptor binding	-	0.5320	53.20%
Aromatase binding	-	0.8278	82.78%
PPAR gamma	-	0.8905	89.05%
Honey bee toxicity	-	0.9390	93.90%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	0.7378	73.78%

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	97.16%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.06%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.08%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.63%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.05%	97.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.28%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.62%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.16%	97.25%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.16%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44131222
• LOTUS: LTS0140674
• wikiData: Q77374402