12-hydroxy-2,7-dimethyl-7-[2-(5-oxo-2H-furan-4-yl)ethyl]-10-oxatricyclo[6.3.2.01,6]tridec-2-en-9-one

Details

• Internal ID: ebeb29d6-661d-4b39-b5ac-17e33c06c566
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: 12-hydroxy-2,7-dimethyl-7-[2-(5-oxo-2H-furan-4-yl)ethyl]-10-oxatricyclo[6.3.2.01,6]tridec-2-en-9-one
• InChI: InChI=1S/C20H26O5/c1-12-4-3-5-15-19(2,8-6-13-7-9-24-17(13)22)14-10-16(21)20(12,15)11-25-18(14)23/h4,7,14-16,21H,3,5-6,8-11H2,1-2H3
• InChI Key: UGJRFUBZMMXTKY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₅
• Molecular Weight: 346.40 g/mol
• Exact Mass: 346.17802393 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.54
• H-Bond Acceptor: 5
• 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	+	0.9821	98.21%
Caco-2	+	0.6529	65.29%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8215	82.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8868	88.68%
OATP1B3 inhibitior	+	0.9670	96.70%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.5207	52.07%
BSEP inhibitior	+	0.8235	82.35%
P-glycoprotein inhibitior	-	0.6680	66.80%
P-glycoprotein substrate	-	0.5442	54.42%
CYP3A4 substrate	+	0.6464	64.64%
CYP2C9 substrate	-	0.8137	81.37%
CYP2D6 substrate	-	0.8892	88.92%
CYP3A4 inhibition	-	0.8004	80.04%
CYP2C9 inhibition	-	0.8686	86.86%
CYP2C19 inhibition	-	0.9014	90.14%
CYP2D6 inhibition	-	0.9521	95.21%
CYP1A2 inhibition	-	0.9148	91.48%
CYP2C8 inhibition	-	0.7072	70.72%
CYP inhibitory promiscuity	-	0.9516	95.16%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4779	47.79%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.9393	93.93%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9242	92.42%
Ames mutagenesis	-	0.6328	63.28%
Human Ether-a-go-go-Related Gene inhibition	+	0.6855	68.55%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.5211	52.11%
skin sensitisation	-	0.8868	88.68%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.6726	67.26%
Acute Oral Toxicity (c)	III	0.3785	37.85%
Estrogen receptor binding	+	0.7644	76.44%
Androgen receptor binding	+	0.7165	71.65%
Thyroid receptor binding	+	0.5279	52.79%
Glucocorticoid receptor binding	+	0.6814	68.14%
Aromatase binding	+	0.5372	53.72%
PPAR gamma	+	0.5546	55.46%
Honey bee toxicity	-	0.8460	84.60%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9900	99.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	95.27%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.09%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.16%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.81%	97.25%
CHEMBL2581	P07339	Cathepsin D	91.19%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.16%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	89.77%	89.63%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.93%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.84%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.26%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.85%	96.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.92%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.99%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.61%	89.00%

Plants that contains it

• Salvia madrensis

Cross-Links

• PubChem: 163020478
• LOTUS: LTS0052572
• wikiData: Q105272403