Dehydroniranin A

Details

• Internal ID: a3074f16-5a28-4d5f-a87a-53ff038c4d60
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: S-methyl N-methyl-N-[(E)-2-phenylethenyl]carbamothioate
• SMILES (Canonical): CN(C=CC1=CC=CC=C1)C(=O)SC
• SMILES (Isomeric): CN(/C=C/C1=CC=CC=C1)C(=O)SC
• InChI: InChI=1S/C11H13NOS/c1-12(11(13)14-2)9-8-10-6-4-3-5-7-10/h3-9H,1-2H3/b9-8+
• InChI Key: RETURNBTBXSONZ-CMDGGOBGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₃NOS
• Molecular Weight: 207.29 g/mol
• Exact Mass: 207.07178521 g/mol
• Topological Polar Surface Area (TPSA): 45.60 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.07
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• CHEMBL508469
• DTXSID901165723
• 184101-44-8
• Carbamothioic acid, methyl(2-phenylethenyl)-, S-methyl ester, (E)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9841	98.41%
Caco-2	+	0.9573	95.73%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4840	48.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9458	94.58%
OATP1B3 inhibitior	+	0.9519	95.19%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8726	87.26%
P-glycoprotein inhibitior	-	0.9513	95.13%
P-glycoprotein substrate	-	0.9685	96.85%
CYP3A4 substrate	-	0.6170	61.70%
CYP2C9 substrate	+	0.5598	55.98%
CYP2D6 substrate	-	0.6913	69.13%
CYP3A4 inhibition	-	0.8633	86.33%
CYP2C9 inhibition	-	0.7454	74.54%
CYP2C19 inhibition	-	0.6113	61.13%
CYP2D6 inhibition	-	0.9568	95.68%
CYP1A2 inhibition	+	0.5379	53.79%
CYP2C8 inhibition	-	0.8662	86.62%
CYP inhibitory promiscuity	+	0.6358	63.58%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7020	70.20%
Carcinogenicity (trinary)	Non-required	0.5637	56.37%
Eye corrosion	+	0.4768	47.68%
Eye irritation	+	0.6336	63.36%
Skin irritation	+	0.6803	68.03%
Skin corrosion	-	0.7937	79.37%
Ames mutagenesis	-	0.7254	72.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7280	72.80%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	-	0.5027	50.27%
skin sensitisation	-	0.6008	60.08%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.5575	55.75%
Acute Oral Toxicity (c)	III	0.7336	73.36%
Estrogen receptor binding	-	0.5234	52.34%
Androgen receptor binding	-	0.7087	70.87%
Thyroid receptor binding	-	0.6785	67.85%
Glucocorticoid receptor binding	-	0.5855	58.55%
Aromatase binding	+	0.6693	66.93%
PPAR gamma	-	0.7809	78.09%
Honey bee toxicity	-	0.8719	87.19%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.8842	88.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.23%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.97%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.87%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.03%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.26%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	83.54%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.46%	91.11%
CHEMBL5028	O14672	ADAM10	80.56%	97.50%

Plants that contains it

• Glycosmis cyanocarpa

Cross-Links

• PubChem: 10727036
• LOTUS: LTS0253812
• wikiData: Q105235098