Penicillenol D2

Details

• Internal ID: 0cea175a-31a4-4ff9-9b81-137c30dee0a3
• Taxonomy: Organoheterocyclic compounds > Pyrrolines
• IUPAC Name: (5E)-5-ethylidene-4-hydroxy-1-methyl-3-[(E)-2-methyloct-6-enoyl]pyrrol-2-one
• SMILES (Canonical): CC=CCCCC(C)C(=O)C1=C(C(=CC)N(C1=O)C)O
• SMILES (Isomeric): C/C=C/CCCC(C)C(=O)C1=C(/C(=C\C)/N(C1=O)C)O
• InChI: InChI=1S/C16H23NO3/c1-5-7-8-9-10-11(3)14(18)13-15(19)12(6-2)17(4)16(13)20/h5-7,11,19H,8-10H2,1-4H3/b7-5+,12-6+
• InChI Key: MOKIQVYWTLVJCE-YTEPGLGFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₃NO₃
• Molecular Weight: 277.36 g/mol
• Exact Mass: 277.16779360 g/mol
• Topological Polar Surface Area (TPSA): 57.60 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.13
• H-Bond Acceptor: 3
• 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	+	0.9165	91.65%
Caco-2	+	0.8625	86.25%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5957	59.57%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.8285	82.85%
OATP1B3 inhibitior	+	0.9349	93.49%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.6018	60.18%
P-glycoprotein inhibitior	-	0.8931	89.31%
P-glycoprotein substrate	-	0.6176	61.76%
CYP3A4 substrate	+	0.5053	50.53%
CYP2C9 substrate	-	0.8090	80.90%
CYP2D6 substrate	-	0.8948	89.48%
CYP3A4 inhibition	-	0.8921	89.21%
CYP2C9 inhibition	-	0.7618	76.18%
CYP2C19 inhibition	-	0.7305	73.05%
CYP2D6 inhibition	-	0.8887	88.87%
CYP1A2 inhibition	-	0.6059	60.59%
CYP2C8 inhibition	-	0.9429	94.29%
CYP inhibitory promiscuity	-	0.8857	88.57%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5116	51.16%
Eye corrosion	-	0.9694	96.94%
Eye irritation	-	0.9583	95.83%
Skin irritation	-	0.7407	74.07%
Skin corrosion	-	0.8908	89.08%
Ames mutagenesis	-	0.7254	72.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4306	43.06%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8538	85.38%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.5507	55.07%
Acute Oral Toxicity (c)	III	0.5874	58.74%
Estrogen receptor binding	-	0.5086	50.86%
Androgen receptor binding	+	0.5614	56.14%
Thyroid receptor binding	-	0.4937	49.37%
Glucocorticoid receptor binding	+	0.5381	53.81%
Aromatase binding	-	0.7755	77.55%
PPAR gamma	+	0.6783	67.83%
Honey bee toxicity	-	0.9469	94.69%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	-	0.5542	55.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.95%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.95%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.46%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.61%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.41%	95.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.48%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.29%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132565723
• LOTUS: LTS0011784
• wikiData: Q77520209