Methyl 3-(1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl)-6-methyl-8-oxatricyclo[5.2.2.01,6]undecane-2-carboxylate

Details

• Internal ID: eb5646d4-a4a2-4bf4-acc2-2a06739f26e7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: methyl 3-(1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl)-6-methyl-8-oxatricyclo[5.2.2.01,6]undecane-2-carboxylate
• InChI: InChI=1S/C23H36O7/c1-14(24)29-12-15(6-7-17(25)21(2,3)27)16-8-10-22(4)18-9-11-23(22,13-30-18)19(16)20(26)28-5/h6,16-19,25,27H,7-13H2,1-5H3
• InChI Key: PVGXBCPJSPFGIO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₆O₇
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.24610348 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.38
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9441	94.41%
Caco-2	-	0.5586	55.86%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8562	85.62%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8443	84.43%
OATP1B3 inhibitior	+	0.9359	93.59%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8205	82.05%
P-glycoprotein inhibitior	-	0.5198	51.98%
P-glycoprotein substrate	-	0.5587	55.87%
CYP3A4 substrate	+	0.6880	68.80%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8556	85.56%
CYP3A4 inhibition	-	0.6533	65.33%
CYP2C9 inhibition	-	0.7506	75.06%
CYP2C19 inhibition	-	0.8424	84.24%
CYP2D6 inhibition	-	0.9216	92.16%
CYP1A2 inhibition	-	0.8303	83.03%
CYP2C8 inhibition	+	0.5993	59.93%
CYP inhibitory promiscuity	-	0.8907	89.07%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6507	65.07%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.9254	92.54%
Skin irritation	-	0.7162	71.62%
Skin corrosion	-	0.9405	94.05%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6319	63.19%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.5657	56.57%
skin sensitisation	-	0.8245	82.45%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.6946	69.46%
Acute Oral Toxicity (c)	III	0.5166	51.66%
Estrogen receptor binding	+	0.8100	81.00%
Androgen receptor binding	+	0.7165	71.65%
Thyroid receptor binding	+	0.5863	58.63%
Glucocorticoid receptor binding	+	0.7650	76.50%
Aromatase binding	+	0.6712	67.12%
PPAR gamma	+	0.6759	67.59%
Honey bee toxicity	-	0.6611	66.11%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9777	97.77%

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	98.96%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.51%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	98.00%	96.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.44%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.87%	94.45%
CHEMBL204	P00734	Thrombin	95.84%	96.01%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.77%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	93.52%	91.19%
CHEMBL2581	P07339	Cathepsin D	92.71%	98.95%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	92.38%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.10%	97.09%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	90.11%	95.71%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	89.85%	92.88%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	89.43%	95.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	89.33%	94.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.81%	89.34%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.59%	91.07%
CHEMBL3922	P50579	Methionine aminopeptidase 2	87.23%	97.28%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.20%	96.77%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.84%	96.47%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.78%	82.69%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.58%	89.05%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.24%	95.56%
CHEMBL1914	P06276	Butyrylcholinesterase	85.25%	95.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	85.14%	97.47%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.98%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.94%	97.14%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.32%	89.50%
CHEMBL5028	O14672	ADAM10	83.51%	97.50%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.32%	82.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.19%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.88%	96.90%
CHEMBL240	Q12809	HERG	82.48%	89.76%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.79%	95.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.52%	100.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	80.95%	94.66%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.61%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73029008
• LOTUS: LTS0151639
• wikiData: Q105215452