Montiporyne K

Details

• Internal ID: 21a54545-89ee-4440-bd4d-0bb012a5ae23
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: 4-hydroxyheptadec-16-en-5,7-diyn-2-one
• InChI: InChI=1S/C17H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16(2)18/h3,17,19H,1,4-10,15H2,2H3
• InChI Key: XQKSZNVOIGULIK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₂
• Molecular Weight: 260.40 g/mol
• Exact Mass: 260.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.25
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

• CHEMBL449670

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9895	98.95%
Caco-2	+	0.5209	52.09%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Plasma membrane	0.5435	54.35%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.9188	91.88%
OATP1B3 inhibitior	+	0.9295	92.95%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6023	60.23%
P-glycoprotein inhibitior	-	0.9013	90.13%
P-glycoprotein substrate	-	0.8314	83.14%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7842	78.42%
CYP3A4 inhibition	-	0.8155	81.55%
CYP2C9 inhibition	-	0.8782	87.82%
CYP2C19 inhibition	-	0.8310	83.10%
CYP2D6 inhibition	-	0.9472	94.72%
CYP1A2 inhibition	+	0.5364	53.64%
CYP2C8 inhibition	-	0.8675	86.75%
CYP inhibitory promiscuity	-	0.8944	89.44%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	+	0.5100	51.00%
Carcinogenicity (trinary)	Non-required	0.6794	67.94%
Eye corrosion	+	0.8388	83.88%
Eye irritation	-	0.5237	52.37%
Skin irritation	+	0.7189	71.89%
Skin corrosion	-	0.6257	62.57%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4224	42.24%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5091	50.91%
skin sensitisation	+	0.6830	68.30%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.8763	87.63%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.5596	55.96%
Acute Oral Toxicity (c)	II	0.4490	44.90%
Estrogen receptor binding	-	0.5339	53.39%
Androgen receptor binding	-	0.5424	54.24%
Thyroid receptor binding	+	0.6419	64.19%
Glucocorticoid receptor binding	+	0.5529	55.29%
Aromatase binding	-	0.6156	61.56%
PPAR gamma	+	0.6961	69.61%
Honey bee toxicity	-	0.8033	80.33%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5938	59.38%
Fish aquatic toxicity	+	0.7649	76.49%

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	95.92%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.10%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.03%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.34%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.96%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.90%	96.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.40%	96.47%
CHEMBL340	P08684	Cytochrome P450 3A4	81.39%	91.19%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.99%	95.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.96%	94.33%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.71%	97.29%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.37%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	80.33%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11777404
• LOTUS: LTS0008709
• wikiData: Q105339820