Peniroquesine C

Details

• Internal ID: 0cf62db8-3593-4603-ab3b-89e746a2be16
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
• IUPAC Name: (1S,2R,3S,7R,9R,10S,13R,14S,17R)-7-(hydroxymethyl)-4,4,10,13,14-pentamethylpentacyclo[10.7.0.02,10.03,7.013,17]nonadec-11-en-9-ol
• InChI: InChI=1S/C25H40O2/c1-15-6-7-16-8-9-17-18(24(15,16)5)12-23(4)19(27)13-25(14-26)11-10-22(2,3)21(25)20(17)23/h12,15-17,19-21,26-27H,6-11,13-14H2,1-5H3/t15-,16+,17+,19+,20+,21-,23-,24+,25-/m0/s1
• InChI Key: NCEYLDMAYOKQNV-HYZYDHGCSA-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: 5.70
• Atomic LogP (AlogP): 5.19
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.6162	61.62%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5908	59.08%
OATP2B1 inhibitior	-	0.8604	86.04%
OATP1B1 inhibitior	+	0.8615	86.15%
OATP1B3 inhibitior	+	0.9728	97.28%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5885	58.85%
BSEP inhibitior	-	0.8012	80.12%
P-glycoprotein inhibitior	-	0.8931	89.31%
P-glycoprotein substrate	-	0.5509	55.09%
CYP3A4 substrate	+	0.6072	60.72%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7222	72.22%
CYP3A4 inhibition	-	0.8815	88.15%
CYP2C9 inhibition	-	0.9103	91.03%
CYP2C19 inhibition	-	0.9029	90.29%
CYP2D6 inhibition	-	0.9235	92.35%
CYP1A2 inhibition	-	0.9024	90.24%
CYP2C8 inhibition	-	0.5801	58.01%
CYP inhibitory promiscuity	-	0.6166	61.66%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6228	62.28%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.9345	93.45%
Skin irritation	-	0.5875	58.75%
Skin corrosion	-	0.9653	96.53%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6777	67.77%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5176	51.76%
skin sensitisation	-	0.6794	67.94%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.6782	67.82%
Acute Oral Toxicity (c)	III	0.7930	79.30%
Estrogen receptor binding	+	0.7946	79.46%
Androgen receptor binding	+	0.6930	69.30%
Thyroid receptor binding	+	0.6907	69.07%
Glucocorticoid receptor binding	+	0.6829	68.29%
Aromatase binding	+	0.6451	64.51%
PPAR gamma	-	0.6533	65.33%
Honey bee toxicity	-	0.8945	89.45%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9704	97.04%

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	97.36%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.53%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.92%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.84%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.13%	97.25%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.06%	94.80%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.94%	86.33%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.97%	86.00%
CHEMBL1871	P10275	Androgen Receptor	80.50%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.22%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.21%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591179
• LOTUS: LTS0152841
• wikiData: Q105177155