[3-Acetyloxy-7-hydroxy-6-methoxy-7-(6-oxo-2,3-dihydropyran-2-yl)hept-4-en-2-yl] acetate

Details

• Internal ID: e39daff6-f54a-4866-92c8-2a633484fdfd
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: [3-acetyloxy-7-hydroxy-6-methoxy-7-(6-oxo-2,3-dihydropyran-2-yl)hept-4-en-2-yl] acetate
• InChI: InChI=1S/C17H24O8/c1-10(23-11(2)18)13(24-12(3)19)8-9-14(22-4)17(21)15-6-5-7-16(20)25-15/h5,7-10,13-15,17,21H,6H2,1-4H3
• InChI Key: STNNWPKHRBGYMO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₈
• Molecular Weight: 356.40 g/mol
• Exact Mass: 356.14711772 g/mol
• Topological Polar Surface Area (TPSA): 108.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.67
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8665	86.65%
Caco-2	-	0.5336	53.36%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7666	76.66%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8778	87.78%
OATP1B3 inhibitior	+	0.9452	94.52%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8062	80.62%
P-glycoprotein inhibitior	-	0.5213	52.13%
P-glycoprotein substrate	-	0.7573	75.73%
CYP3A4 substrate	+	0.5813	58.13%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8987	89.87%
CYP3A4 inhibition	-	0.9189	91.89%
CYP2C9 inhibition	-	0.9875	98.75%
CYP2C19 inhibition	-	0.9457	94.57%
CYP2D6 inhibition	-	0.9372	93.72%
CYP1A2 inhibition	-	0.9688	96.88%
CYP2C8 inhibition	-	0.9188	91.88%
CYP inhibitory promiscuity	-	0.9804	98.04%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8762	87.62%
Carcinogenicity (trinary)	Non-required	0.6221	62.21%
Eye corrosion	-	0.8580	85.80%
Eye irritation	-	0.9576	95.76%
Skin irritation	-	0.7031	70.31%
Skin corrosion	-	0.9323	93.23%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4350	43.50%
Micronuclear	+	0.5059	50.59%
Hepatotoxicity	+	0.5028	50.28%
skin sensitisation	-	0.8930	89.30%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.8431	84.31%
Acute Oral Toxicity (c)	III	0.4705	47.05%
Estrogen receptor binding	+	0.7010	70.10%
Androgen receptor binding	-	0.6767	67.67%
Thyroid receptor binding	-	0.6412	64.12%
Glucocorticoid receptor binding	+	0.5374	53.74%
Aromatase binding	-	0.6076	60.76%
PPAR gamma	-	0.5474	54.74%
Honey bee toxicity	-	0.7693	76.93%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	-	0.7301	73.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.77%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.10%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.62%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.65%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.46%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.26%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.23%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	83.92%	91.19%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.62%	93.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.91%	96.77%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.81%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.10%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.63%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72738953
• LOTUS: LTS0005637
• wikiData: Q105260454