Montiporyne I

Details

• Internal ID: 222c3403-a502-4695-b719-0dd139c99580
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 4-hydroxypentadeca-5,7-diyn-2-one
• InChI: InChI=1S/C15H22O2/c1-3-4-5-6-7-8-9-10-11-12-15(17)13-14(2)16/h15,17H,3-8,13H2,1-2H3
• InChI Key: CWRGIPMXILDBMM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.69
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

• RefChem:159660
• 363136-49-6
• CHEMBL465632

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9944	99.44%
Caco-2	+	0.5352	53.52%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5028	50.28%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.9148	91.48%
OATP1B3 inhibitior	+	0.9206	92.06%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8015	80.15%
P-glycoprotein inhibitior	-	0.9260	92.60%
P-glycoprotein substrate	-	0.7744	77.44%
CYP3A4 substrate	-	0.5585	55.85%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7666	76.66%
CYP3A4 inhibition	-	0.8542	85.42%
CYP2C9 inhibition	-	0.8763	87.63%
CYP2C19 inhibition	-	0.8664	86.64%
CYP2D6 inhibition	-	0.9139	91.39%
CYP1A2 inhibition	+	0.6478	64.78%
CYP2C8 inhibition	-	0.8949	89.49%
CYP inhibitory promiscuity	-	0.8968	89.68%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.5500	55.00%
Carcinogenicity (trinary)	Non-required	0.7489	74.89%
Eye corrosion	+	0.8173	81.73%
Eye irritation	+	0.7442	74.42%
Skin irritation	+	0.5559	55.59%
Skin corrosion	-	0.7444	74.44%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5489	54.89%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.6733	67.33%
skin sensitisation	+	0.7385	73.85%
Respiratory toxicity	-	0.8889	88.89%
Reproductive toxicity	-	0.8073	80.73%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.6037	60.37%
Acute Oral Toxicity (c)	III	0.5787	57.87%
Estrogen receptor binding	-	0.6515	65.15%
Androgen receptor binding	-	0.5428	54.28%
Thyroid receptor binding	+	0.7168	71.68%
Glucocorticoid receptor binding	-	0.6054	60.54%
Aromatase binding	-	0.7645	76.45%
PPAR gamma	-	0.5886	58.86%
Honey bee toxicity	-	0.9523	95.23%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.6273	62.73%
Fish aquatic toxicity	+	0.7368	73.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.79%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.05%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	94.91%	92.86%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.87%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.31%	97.29%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.19%	92.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.15%	94.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.02%	100.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	83.56%	85.94%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.96%	96.00%
CHEMBL2885	P07451	Carbonic anhydrase III	81.52%	87.45%
CHEMBL256	P0DMS8	Adenosine A3 receptor	80.87%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	80.21%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10466568
• LOTUS: LTS0102396
• wikiData: Q104971471