Montiporyne H

Details

• Internal ID: 3748f7bb-08e3-4c43-9926-351533c2665b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Dialkyl ethers
• IUPAC Name: 2-dodec-11-en-2,4-diynoxyethanol
• InChI: InChI=1S/C14H20O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h2,15H,1,3-7,12-14H2
• InChI Key: KEDZJDWXYPLFCE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₂
• Molecular Weight: 220.31 g/mol
• Exact Mass: 220.146329876 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.14
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

• CHEMBL452668

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9299	92.99%
Caco-2	+	0.5361	53.61%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4758	47.58%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.8753	87.53%
OATP1B3 inhibitior	+	0.9393	93.93%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.7454	74.54%
P-glycoprotein inhibitior	-	0.9480	94.80%
P-glycoprotein substrate	-	0.8980	89.80%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8084	80.84%
CYP2D6 substrate	-	0.7485	74.85%
CYP3A4 inhibition	-	0.8951	89.51%
CYP2C9 inhibition	-	0.8719	87.19%
CYP2C19 inhibition	-	0.8534	85.34%
CYP2D6 inhibition	-	0.9468	94.68%
CYP1A2 inhibition	-	0.8333	83.33%
CYP2C8 inhibition	-	0.6776	67.76%
CYP inhibitory promiscuity	-	0.9063	90.63%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6500	65.00%
Carcinogenicity (trinary)	Non-required	0.6512	65.12%
Eye corrosion	+	0.9514	95.14%
Eye irritation	+	0.8933	89.33%
Skin irritation	+	0.6240	62.40%
Skin corrosion	-	0.8723	87.23%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4353	43.53%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5019	50.19%
skin sensitisation	+	0.8921	89.21%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.9444	94.44%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.7344	73.44%
Acute Oral Toxicity (c)	III	0.7731	77.31%
Estrogen receptor binding	-	0.7058	70.58%
Androgen receptor binding	-	0.7622	76.22%
Thyroid receptor binding	+	0.5527	55.27%
Glucocorticoid receptor binding	-	0.4857	48.57%
Aromatase binding	-	0.5133	51.33%
PPAR gamma	+	0.5397	53.97%
Honey bee toxicity	-	0.7124	71.24%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7074	70.74%
Fish aquatic toxicity	-	0.7135	71.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.24%	94.45%
CHEMBL2885	P07451	Carbonic anhydrase III	91.90%	87.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.81%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.67%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.56%	91.11%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	89.45%	92.95%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	84.90%	85.40%
CHEMBL1977	P11473	Vitamin D receptor	84.13%	99.43%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	83.86%	83.57%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	83.00%	97.47%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.33%	86.92%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.64%	97.29%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11031387
• LOTUS: LTS0175653
• wikiData: Q105139895