5-Ethenyl-2,5,11-trimethyl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one

Details

• Internal ID: 597450a4-8462-44cb-8336-d3de84f64e53
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 5-ethenyl-2,5,11-trimethyl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one
• InChI: InChI=1S/C20H30O2/c1-5-17(2)11-12-19(4)14(13-17)7-8-15-18(3)9-6-10-20(15,19)22-16(18)21/h5,14-15H,1,6-13H2,2-4H3
• InChI Key: CTCROMXVKZUKQD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 4.88
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	+	0.8420	84.20%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Plasma membrane	0.3685	36.85%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.8866	88.66%
OATP1B3 inhibitior	+	0.9214	92.14%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.4598	45.98%
P-glycoprotein inhibitior	-	0.7329	73.29%
P-glycoprotein substrate	-	0.8753	87.53%
CYP3A4 substrate	+	0.6245	62.45%
CYP2C9 substrate	-	0.6141	61.41%
CYP2D6 substrate	-	0.7963	79.63%
CYP3A4 inhibition	-	0.6751	67.51%
CYP2C9 inhibition	-	0.9119	91.19%
CYP2C19 inhibition	+	0.7296	72.96%
CYP2D6 inhibition	-	0.9589	95.89%
CYP1A2 inhibition	+	0.5555	55.55%
CYP2C8 inhibition	-	0.6095	60.95%
CYP inhibitory promiscuity	-	0.9216	92.16%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5683	56.83%
Eye corrosion	-	0.9788	97.88%
Eye irritation	-	0.8561	85.61%
Skin irritation	+	0.5081	50.81%
Skin corrosion	-	0.9198	91.98%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6465	64.65%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.5585	55.85%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.6403	64.03%
Acute Oral Toxicity (c)	III	0.7641	76.41%
Estrogen receptor binding	+	0.8680	86.80%
Androgen receptor binding	+	0.5782	57.82%
Thyroid receptor binding	+	0.5905	59.05%
Glucocorticoid receptor binding	+	0.7227	72.27%
Aromatase binding	+	0.6766	67.66%
PPAR gamma	-	0.5341	53.41%
Honey bee toxicity	-	0.8121	81.21%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9938	99.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.35%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.47%	95.56%
CHEMBL1902	P62942	FK506-binding protein 1A	89.25%	97.05%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.81%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.77%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.51%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	84.97%	95.38%
CHEMBL3012	Q13946	Phosphodiesterase 7A	84.06%	99.29%
CHEMBL2581	P07339	Cathepsin D	83.26%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.98%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.62%	82.69%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.11%	97.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.76%	97.25%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	81.39%	94.78%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.29%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85120388
• LOTUS: LTS0266880
• wikiData: Q103818004