Dienomycin B

Details

• Internal ID: 8ca15a11-ebc1-4e5b-bc17-377506b99efa
• 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] acetate
• SMILES (Canonical): CC1C(CCNC1C=CC=CC2=CC=CC=C2)OC(=O)C
• SMILES (Isomeric): C[C@@H]1[C@@H](CCN[C@H]1/C=C/C=C/C2=CC=CC=C2)OC(=O)C
• InChI: InChI=1S/C18H23NO2/c1-14-17(19-13-12-18(14)21-15(2)20)11-7-6-10-16-8-4-3-5-9-16/h3-11,14,17-19H,12-13H2,1-2H3/b10-6+,11-7+/t14-,17-,18+/m0/s1
• InChI Key: SUEACSZSOBUHPC-SJJSVBLESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₃NO₂
• Molecular Weight: 285.40 g/mol
• Exact Mass: 285.172878976 g/mol
• Topological Polar Surface Area (TPSA): 38.30 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.19
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9950	99.50%
Caco-2	+	0.7328	73.28%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6777	67.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9159	91.59%
OATP1B3 inhibitior	+	0.9514	95.14%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.6552	65.52%
P-glycoprotein inhibitior	-	0.7990	79.90%
P-glycoprotein substrate	-	0.7473	74.73%
CYP3A4 substrate	+	0.5511	55.11%
CYP2C9 substrate	-	0.8173	81.73%
CYP2D6 substrate	-	0.7786	77.86%
CYP3A4 inhibition	-	0.7883	78.83%
CYP2C9 inhibition	-	0.9187	91.87%
CYP2C19 inhibition	-	0.8413	84.13%
CYP2D6 inhibition	-	0.6388	63.88%
CYP1A2 inhibition	-	0.6954	69.54%
CYP2C8 inhibition	-	0.6069	60.69%
CYP inhibitory promiscuity	-	0.8168	81.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6209	62.09%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.9946	99.46%
Skin irritation	-	0.6188	61.88%
Skin corrosion	-	0.8978	89.78%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9091	90.91%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8541	85.41%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.6011	60.11%
Acute Oral Toxicity (c)	III	0.5808	58.08%
Estrogen receptor binding	+	0.6362	63.62%
Androgen receptor binding	-	0.7472	74.72%
Thyroid receptor binding	-	0.6285	62.85%
Glucocorticoid receptor binding	-	0.7470	74.70%
Aromatase binding	-	0.5693	56.93%
PPAR gamma	-	0.6389	63.89%
Honey bee toxicity	-	0.8637	86.37%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6055	60.55%
Fish aquatic toxicity	-	0.7064	70.64%

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	95.79%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.94%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.89%	86.33%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	92.89%	94.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.81%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.54%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.24%	94.62%
CHEMBL5028	O14672	ADAM10	87.84%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.83%	97.09%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.91%	94.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.41%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 131877021
• LOTUS: LTS0104523
• wikiData: Q105260847