Peniroquesine A

Details

• Internal ID: c5cbfdf9-1042-44b9-a40d-bc210ca4ac93
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
• IUPAC Name: (1S,2R,3S,7S,9R,10S,13R,14S,17S,18S)-4,4,7,10,13,14-hexamethylpentacyclo[10.7.0.02,10.03,7.013,17]nonadec-11-ene-9,18-diol
• InChI: InChI=1S/C25H40O2/c1-14-7-8-16-18(26)11-15-17(25(14,16)6)12-24(5)19(27)13-23(4)10-9-22(2,3)21(23)20(15)24/h12,14-16,18-21,26-27H,7-11,13H2,1-6H3/t14-,15+,16+,18-,19+,20+,21-,23-,24-,25+/m0/s1
• InChI Key: NHQMKSUTHDCJCC-DRKMRSHQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₀O₂
• Molecular Weight: 372.60 g/mol
• Exact Mass: 372.302830514 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 5.19
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.5511	55.11%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6039	60.39%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.8626	86.26%
OATP1B3 inhibitior	+	0.9671	96.71%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.7208	72.08%
P-glycoprotein inhibitior	-	0.8535	85.35%
P-glycoprotein substrate	-	0.5510	55.10%
CYP3A4 substrate	+	0.6525	65.25%
CYP2C9 substrate	-	0.6165	61.65%
CYP2D6 substrate	-	0.7040	70.40%
CYP3A4 inhibition	-	0.8954	89.54%
CYP2C9 inhibition	-	0.9147	91.47%
CYP2C19 inhibition	-	0.8120	81.20%
CYP2D6 inhibition	-	0.9392	93.92%
CYP1A2 inhibition	-	0.8264	82.64%
CYP2C8 inhibition	-	0.5802	58.02%
CYP inhibitory promiscuity	-	0.6675	66.75%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5228	52.28%
Eye corrosion	-	0.9923	99.23%
Eye irritation	-	0.9455	94.55%
Skin irritation	+	0.5919	59.19%
Skin corrosion	-	0.9611	96.11%
Ames mutagenesis	-	0.6027	60.27%
Human Ether-a-go-go-Related Gene inhibition	-	0.5129	51.29%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5274	52.74%
skin sensitisation	+	0.5268	52.68%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	1.0000	100.00%
Nephrotoxicity	-	0.6463	64.63%
Acute Oral Toxicity (c)	III	0.7485	74.85%
Estrogen receptor binding	+	0.8046	80.46%
Androgen receptor binding	+	0.7018	70.18%
Thyroid receptor binding	+	0.7337	73.37%
Glucocorticoid receptor binding	+	0.6419	64.19%
Aromatase binding	+	0.6033	60.33%
PPAR gamma	-	0.6136	61.36%
Honey bee toxicity	-	0.8515	85.15%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.7146	71.46%
Fish aquatic toxicity	+	0.9861	98.61%

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	95.14%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.13%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.88%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.71%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.75%	92.94%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.62%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.61%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.87%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.72%	96.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.59%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	84.23%	90.17%
CHEMBL2996	Q05655	Protein kinase C delta	82.43%	97.79%
CHEMBL2581	P07339	Cathepsin D	81.85%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.67%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.36%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591177
• LOTUS: LTS0219502
• wikiData: Q105179548