5-Ethenyl-5,11,11-trimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadec-6-ene-2,8,14-triol

Details

• Internal ID: 6b82ba44-1902-4e5c-a175-dae9dbcd8b8d
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: 5-ethenyl-5,11,11-trimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadec-6-ene-2,8,14-triol
• InChI: InChI=1S/C20H30O4/c1-5-17(4)8-9-19(22)14(10-17)20(23)11-13-16(2,3)7-6-15(21)18(13,19)12-24-20/h5,10,13,15,21-23H,1,6-9,11-12H2,2-4H3
• InChI Key: FNUBWHKNLAHVEZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₄
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.21440943 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.54
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9501	95.01%
Caco-2	+	0.6293	62.93%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6690	66.90%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.9208	92.08%
OATP1B3 inhibitior	+	0.8226	82.26%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6542	65.42%
BSEP inhibitior	+	0.6655	66.55%
P-glycoprotein inhibitior	-	0.8601	86.01%
P-glycoprotein substrate	-	0.7662	76.62%
CYP3A4 substrate	+	0.6214	62.14%
CYP2C9 substrate	-	0.7887	78.87%
CYP2D6 substrate	-	0.7920	79.20%
CYP3A4 inhibition	-	0.8004	80.04%
CYP2C9 inhibition	-	0.7920	79.20%
CYP2C19 inhibition	-	0.8061	80.61%
CYP2D6 inhibition	-	0.9162	91.62%
CYP1A2 inhibition	-	0.7341	73.41%
CYP2C8 inhibition	-	0.6686	66.86%
CYP inhibitory promiscuity	-	0.9323	93.23%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6710	67.10%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.9552	95.52%
Skin irritation	-	0.6320	63.20%
Skin corrosion	-	0.9425	94.25%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3813	38.13%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.7737	77.37%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.5735	57.35%
Acute Oral Toxicity (c)	III	0.6790	67.90%
Estrogen receptor binding	+	0.7656	76.56%
Androgen receptor binding	+	0.6610	66.10%
Thyroid receptor binding	+	0.7031	70.31%
Glucocorticoid receptor binding	+	0.7205	72.05%
Aromatase binding	+	0.6068	60.68%
PPAR gamma	+	0.5578	55.78%
Honey bee toxicity	-	0.7791	77.91%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9736	97.36%

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	97.16%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.74%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.71%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.96%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.77%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.74%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.91%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.48%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	82.24%	91.49%
CHEMBL240	Q12809	HERG	80.85%	89.76%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 77916080
• LOTUS: LTS0127896
• wikiData: Q104166579