3-(3-Methylbuta-1,3-dienylidene)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptane-2,5-diol

Details

• Internal ID: d8d4efa8-b598-42c5-9c05-99b1ebec4997
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 3-(3-methylbuta-1,3-dienylidene)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptane-2,5-diol
• InChI: InChI=1S/C16H22O3/c1-10(2)5-6-12-9-13(17)15-16(19-15,14(12)18)8-7-11(3)4/h5,7,13-15,17-18H,1,8-9H2,2-4H3
• InChI Key: UVJMKAOVIXOTGD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₃
• Molecular Weight: 262.34 g/mol
• Exact Mass: 262.15689456 g/mol
• Topological Polar Surface Area (TPSA): 53.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.26
• H-Bond Acceptor: 3
• 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	+	0.9788	97.88%
Caco-2	-	0.7102	71.02%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5154	51.54%
OATP2B1 inhibitior	-	0.8594	85.94%
OATP1B1 inhibitior	+	0.9070	90.70%
OATP1B3 inhibitior	+	0.9612	96.12%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8646	86.46%
P-glycoprotein inhibitior	-	0.9357	93.57%
P-glycoprotein substrate	-	0.6769	67.69%
CYP3A4 substrate	+	0.5198	51.98%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7412	74.12%
CYP3A4 inhibition	-	0.8798	87.98%
CYP2C9 inhibition	-	0.8101	81.01%
CYP2C19 inhibition	-	0.6312	63.12%
CYP2D6 inhibition	-	0.9131	91.31%
CYP1A2 inhibition	-	0.8615	86.15%
CYP2C8 inhibition	-	0.7438	74.38%
CYP inhibitory promiscuity	-	0.8310	83.10%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6506	65.06%
Eye corrosion	-	0.9755	97.55%
Eye irritation	-	0.7718	77.18%
Skin irritation	-	0.6270	62.70%
Skin corrosion	-	0.8822	88.22%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6792	67.92%
Micronuclear	-	0.6241	62.41%
Hepatotoxicity	+	0.5969	59.69%
skin sensitisation	-	0.5365	53.65%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.8039	80.39%
Acute Oral Toxicity (c)	III	0.4969	49.69%
Estrogen receptor binding	-	0.7042	70.42%
Androgen receptor binding	-	0.5814	58.14%
Thyroid receptor binding	+	0.5221	52.21%
Glucocorticoid receptor binding	+	0.5493	54.93%
Aromatase binding	-	0.7872	78.72%
PPAR gamma	+	0.6684	66.84%
Honey bee toxicity	-	0.8353	83.53%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.8969	89.69%

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	97.45%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.50%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.23%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.26%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	87.20%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.17%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.34%	89.34%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.95%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.41%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	82.09%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.06%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.71%	96.61%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.48%	92.94%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.11%	91.24%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.14%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85446793
• LOTUS: LTS0113228
• wikiData: Q105279904