Dienomycin A

Details

• Internal ID: 3302b83b-da90-4f75-8a4f-cc510bbe22fa
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: [(2S,3S,4R)-3-methyl-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]piperidin-4-yl] 2-methylpropanoate
• InChI: InChI=1S/C20H27NO2/c1-15(2)20(22)23-19-13-14-21-18(16(19)3)12-8-7-11-17-9-5-4-6-10-17/h4-12,15-16,18-19,21H,13-14H2,1-3H3/b11-7+,12-8+/t16-,18-,19+/m0/s1
• InChI Key: SYBVJCIPFWBZSV-HKZXSYNESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₇NO₂
• Molecular Weight: 313.40 g/mol
• Exact Mass: 313.204179104 g/mol
• Topological Polar Surface Area (TPSA): 38.30 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 3.82
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9939	99.39%
Caco-2	+	0.6811	68.11%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6991	69.91%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9147	91.47%
OATP1B3 inhibitior	+	0.9468	94.68%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.6999	69.99%
P-glycoprotein inhibitior	-	0.5731	57.31%
P-glycoprotein substrate	-	0.7121	71.21%
CYP3A4 substrate	+	0.5541	55.41%
CYP2C9 substrate	-	0.8173	81.73%
CYP2D6 substrate	-	0.7786	77.86%
CYP3A4 inhibition	-	0.7839	78.39%
CYP2C9 inhibition	-	0.8601	86.01%
CYP2C19 inhibition	-	0.7916	79.16%
CYP2D6 inhibition	-	0.6343	63.43%
CYP1A2 inhibition	-	0.7130	71.30%
CYP2C8 inhibition	-	0.6347	63.47%
CYP inhibitory promiscuity	-	0.8493	84.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5953	59.53%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.9969	99.69%
Skin irritation	-	0.6336	63.36%
Skin corrosion	-	0.8710	87.10%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9165	91.65%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8357	83.57%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.7313	73.13%
Acute Oral Toxicity (c)	III	0.6050	60.50%
Estrogen receptor binding	+	0.6700	67.00%
Androgen receptor binding	-	0.5900	59.00%
Thyroid receptor binding	-	0.5259	52.59%
Glucocorticoid receptor binding	-	0.7534	75.34%
Aromatase binding	-	0.6319	63.19%
PPAR gamma	-	0.6407	64.07%
Honey bee toxicity	-	0.8245	82.45%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5955	59.55%
Fish aquatic toxicity	-	0.6067	60.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.15%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.90%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.41%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.17%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.11%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.94%	86.33%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	90.05%	94.08%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	89.74%	94.23%
CHEMBL221	P23219	Cyclooxygenase-1	89.00%	90.17%
CHEMBL5028	O14672	ADAM10	88.37%	97.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.54%	96.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.95%	96.47%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.31%	94.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589213
• LOTUS: LTS0047646
• wikiData: Q105263467