Methyl 2-[(6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl)sulfanyl]acetate

Details

• Internal ID: 088d84de-e982-481b-8683-4877a3466f5f
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: methyl 2-[(6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl)sulfanyl]acetate
• InChI: InChI=1S/C15H24O6S/c1-10-6-4-3-5-7-11(16)15(19)12(8-13(17)21-10)22-9-14(18)20-2/h10-12,16H,3-9H2,1-2H3
• InChI Key: GANFTQHQTNCEFG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₆S
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.12935965 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.48
• 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	+	0.8621	86.21%
Caco-2	+	0.7026	70.26%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7833	78.33%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.8507	85.07%
OATP1B3 inhibitior	+	0.9277	92.77%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.5677	56.77%
P-glycoprotein inhibitior	-	0.8642	86.42%
P-glycoprotein substrate	-	0.7925	79.25%
CYP3A4 substrate	+	0.5458	54.58%
CYP2C9 substrate	-	0.8042	80.42%
CYP2D6 substrate	-	0.8556	85.56%
CYP3A4 inhibition	+	0.5077	50.77%
CYP2C9 inhibition	-	0.8666	86.66%
CYP2C19 inhibition	-	0.7780	77.80%
CYP2D6 inhibition	-	0.9328	93.28%
CYP1A2 inhibition	-	0.7582	75.82%
CYP2C8 inhibition	-	0.8045	80.45%
CYP inhibitory promiscuity	-	0.9677	96.77%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.7600	76.00%
Eye corrosion	-	0.9685	96.85%
Eye irritation	-	0.7175	71.75%
Skin irritation	-	0.7515	75.15%
Skin corrosion	-	0.9503	95.03%
Ames mutagenesis	-	0.5454	54.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6105	61.05%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.6361	63.61%
skin sensitisation	-	0.8432	84.32%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5424	54.24%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.5787	57.87%
Acute Oral Toxicity (c)	III	0.5629	56.29%
Estrogen receptor binding	-	0.5359	53.59%
Androgen receptor binding	+	0.6095	60.95%
Thyroid receptor binding	+	0.5694	56.94%
Glucocorticoid receptor binding	+	0.7424	74.24%
Aromatase binding	-	0.7009	70.09%
PPAR gamma	-	0.6087	60.87%
Honey bee toxicity	-	0.9188	91.88%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9319	93.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.82%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.13%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.00%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.90%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	88.90%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.21%	94.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.04%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	85.39%	92.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.77%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.62%	99.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.69%	95.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.45%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.04%	90.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.37%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.23%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.05%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163065283
• LOTUS: LTS0152796
• wikiData: Q104166953