methylillukumbin A

Details

• Internal ID: ba08d3d5-9480-4bad-876a-59ca9cea9a3b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: (E)-N-methyl-3-methylsulfanyl-N-[(E)-2-phenylethenyl]prop-2-enamide
• SMILES (Canonical): CN(C=CC1=CC=CC=C1)C(=O)C=CSC
• SMILES (Isomeric): CN(/C=C/C1=CC=CC=C1)C(=O)/C=C/SC
• InChI: InChI=1S/C13H15NOS/c1-14(13(15)9-11-16-2)10-8-12-6-4-3-5-7-12/h3-11H,1-2H3/b10-8+,11-9+
• InChI Key: NSAAZPOVMULKTO-GFULKKFKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₅NOS
• Molecular Weight: 233.33 g/mol
• Exact Mass: 233.08743528 g/mol
• Topological Polar Surface Area (TPSA): 45.60 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.99
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• CHEMBL452983

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9809	98.09%
Caco-2	+	0.9372	93.72%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4706	47.06%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9302	93.02%
OATP1B3 inhibitior	+	0.9547	95.47%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6314	63.14%
P-glycoprotein inhibitior	-	0.9234	92.34%
P-glycoprotein substrate	-	0.9318	93.18%
CYP3A4 substrate	-	0.5833	58.33%
CYP2C9 substrate	-	0.6181	61.81%
CYP2D6 substrate	-	0.8472	84.72%
CYP3A4 inhibition	-	0.8492	84.92%
CYP2C9 inhibition	-	0.8833	88.33%
CYP2C19 inhibition	-	0.8353	83.53%
CYP2D6 inhibition	-	0.9640	96.40%
CYP1A2 inhibition	-	0.6952	69.52%
CYP2C8 inhibition	-	0.7602	76.02%
CYP inhibitory promiscuity	-	0.5622	56.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6720	67.20%
Carcinogenicity (trinary)	Non-required	0.5843	58.43%
Eye corrosion	+	0.6247	62.47%
Eye irritation	+	0.6727	67.27%
Skin irritation	+	0.5827	58.27%
Skin corrosion	-	0.9335	93.35%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6776	67.76%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.5723	57.23%
skin sensitisation	-	0.6924	69.24%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.5587	55.87%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.8788	87.88%
Estrogen receptor binding	+	0.7801	78.01%
Androgen receptor binding	-	0.7513	75.13%
Thyroid receptor binding	-	0.6490	64.90%
Glucocorticoid receptor binding	-	0.6892	68.92%
Aromatase binding	+	0.8686	86.86%
PPAR gamma	-	0.6148	61.48%
Honey bee toxicity	-	0.9279	92.79%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.6844	68.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2039	P27338	Monoamine oxidase B	94.13%	92.51%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.23%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.05%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.14%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.23%	86.33%
CHEMBL2581	P07339	Cathepsin D	87.44%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	86.30%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	81.62%	94.73%
CHEMBL5028	O14672	ADAM10	81.05%	97.50%

Plants that contains it

• Glycosmis mauritiana

Cross-Links

• PubChem: 10889824
• LOTUS: LTS0118646
• wikiData: Q105184929