Penicillar A

Details

• Internal ID: b052cc70-4fb1-4c8e-83a4-ba98341178a2
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (2E,4E,7R)-7-hydroxy-2-propylocta-2,4-dienal
• InChI: InChI=1S/C11H18O2/c1-3-6-11(9-12)8-5-4-7-10(2)13/h4-5,8-10,13H,3,6-7H2,1-2H3/b5-4+,11-8+/t10-/m1/s1
• InChI Key: VOMLZYDFZMSWGX-FMRBXYKSSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈O₂
• Molecular Weight: 182.26 g/mol
• Exact Mass: 182.130679813 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.24
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.8803	88.03%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5056	50.56%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8464	84.64%
OATP1B3 inhibitior	+	0.9458	94.58%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8326	83.26%
P-glycoprotein inhibitior	-	0.9824	98.24%
P-glycoprotein substrate	-	0.8907	89.07%
CYP3A4 substrate	-	0.6036	60.36%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8260	82.60%
CYP3A4 inhibition	-	0.8664	86.64%
CYP2C9 inhibition	-	0.9363	93.63%
CYP2C19 inhibition	-	0.8815	88.15%
CYP2D6 inhibition	-	0.9151	91.51%
CYP1A2 inhibition	-	0.6991	69.91%
CYP2C8 inhibition	-	0.9529	95.29%
CYP inhibitory promiscuity	-	0.8141	81.41%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.5500	55.00%
Carcinogenicity (trinary)	Non-required	0.6416	64.16%
Eye corrosion	+	0.6498	64.98%
Eye irritation	+	0.6030	60.30%
Skin irritation	+	0.6774	67.74%
Skin corrosion	-	0.7218	72.18%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7227	72.27%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	+	0.8858	88.58%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.9222	92.22%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	-	0.7108	71.08%
Acute Oral Toxicity (c)	III	0.8036	80.36%
Estrogen receptor binding	-	0.9130	91.30%
Androgen receptor binding	-	0.8584	85.84%
Thyroid receptor binding	-	0.7494	74.94%
Glucocorticoid receptor binding	-	0.8618	86.18%
Aromatase binding	-	0.7728	77.28%
PPAR gamma	-	0.7373	73.73%
Honey bee toxicity	-	0.9563	95.63%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	-	0.6894	68.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.02%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.65%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.92%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.37%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.09%	95.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.75%	97.29%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	83.11%	85.94%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.57%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	80.35%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583617
• LOTUS: LTS0053924
• wikiData: Q75064606