Ethyl 2-[7-hydroxy-5-(hydroxymethyl)-1,5-dimethyl-9-oxo-10-oxatricyclo[4.4.0.02,4]decan-8-ylidene]propanoate

Details

• Internal ID: 8b6a2494-6c2f-4d6d-97bb-c68780b729a7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: ethyl 2-[7-hydroxy-5-(hydroxymethyl)-1,5-dimethyl-9-oxo-10-oxatricyclo[4.4.0.02,4]decan-8-ylidene]propanoate
• InChI: InChI=1S/C17H24O6/c1-5-22-14(20)8(2)11-12(19)13-16(3,7-18)9-6-10(9)17(13,4)23-15(11)21/h9-10,12-13,18-19H,5-7H2,1-4H3
• InChI Key: DJDKZANFSFUDRP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₆
• Molecular Weight: 324.40 g/mol
• Exact Mass: 324.15728848 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.81
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9527	95.27%
Caco-2	-	0.6124	61.24%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6626	66.26%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.9147	91.47%
OATP1B3 inhibitior	+	0.9434	94.34%
MATE1 inhibitior	-	0.8612	86.12%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6517	65.17%
P-glycoprotein inhibitior	-	0.7662	76.62%
P-glycoprotein substrate	-	0.7997	79.97%
CYP3A4 substrate	+	0.6536	65.36%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8853	88.53%
CYP3A4 inhibition	-	0.5754	57.54%
CYP2C9 inhibition	-	0.7667	76.67%
CYP2C19 inhibition	-	0.7403	74.03%
CYP2D6 inhibition	-	0.9241	92.41%
CYP1A2 inhibition	-	0.6281	62.81%
CYP2C8 inhibition	-	0.8215	82.15%
CYP inhibitory promiscuity	+	0.5095	50.95%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.9813	98.13%
Carcinogenicity (trinary)	Non-required	0.6262	62.62%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.8963	89.63%
Skin irritation	-	0.5763	57.63%
Skin corrosion	-	0.9493	94.93%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8006	80.06%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	-	0.5027	50.27%
skin sensitisation	-	0.8539	85.39%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.8275	82.75%
Acute Oral Toxicity (c)	I	0.4486	44.86%
Estrogen receptor binding	+	0.7190	71.90%
Androgen receptor binding	+	0.6321	63.21%
Thyroid receptor binding	-	0.5251	52.51%
Glucocorticoid receptor binding	+	0.7167	71.67%
Aromatase binding	-	0.5249	52.49%
PPAR gamma	+	0.7052	70.52%
Honey bee toxicity	-	0.7481	74.81%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9941	99.41%

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	96.17%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.11%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.22%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.82%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.51%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.48%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	88.21%	97.79%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.18%	89.00%
CHEMBL2581	P07339	Cathepsin D	85.10%	98.95%
CHEMBL299	P17252	Protein kinase C alpha	84.41%	98.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.26%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.25%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.48%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	81.96%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.39%	99.17%

Plants that contains it

• Lindera aggregata

Cross-Links

• PubChem: 85257828
• LOTUS: LTS0012658
• wikiData: Q104982030