Axinisothiocyanate E

Details

• Internal ID: bd04a2d5-7650-474a-804a-ba2a755300bd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,4S,4aR,7S)-4,7-dimethyl-1-propan-2-yl-4-thionitroso-3,4a,5,6-tetrahydro-2H-naphthalene-1,7-diol
• SMILES (Canonical): CC(C)C1(CCC(C2C1=CC(CC2)(C)O)(C)N=S)O
• SMILES (Isomeric): CC(C)[C@]1(CC[C@]([C@H]2C1=C[C@@](CC2)(C)O)(C)N=S)O
• InChI: InChI=1S/C15H25NO2S/c1-10(2)15(18)8-7-14(4,16-19)11-5-6-13(3,17)9-12(11)15/h9-11,17-18H,5-8H2,1-4H3/t11-,13+,14+,15+/m1/s1
• InChI Key: IREDGOQSVKBMCZ-UNQGMJICSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₅NO₂S
• Molecular Weight: 283.40 g/mol
• Exact Mass: 283.16060021 g/mol
• Topological Polar Surface Area (TPSA): 84.90 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.74
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• CHEMBL2021435

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.7083	70.83%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4644	46.44%
OATP2B1 inhibitior	-	0.8482	84.82%
OATP1B1 inhibitior	+	0.9371	93.71%
OATP1B3 inhibitior	+	0.9509	95.09%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.8422	84.22%
P-glycoprotein inhibitior	-	0.9333	93.33%
P-glycoprotein substrate	-	0.8054	80.54%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5471	54.71%
CYP2D6 substrate	-	0.7267	72.67%
CYP3A4 inhibition	-	0.6059	60.59%
CYP2C9 inhibition	-	0.6926	69.26%
CYP2C19 inhibition	-	0.6010	60.10%
CYP2D6 inhibition	-	0.8427	84.27%
CYP1A2 inhibition	-	0.7281	72.81%
CYP2C8 inhibition	-	0.8841	88.41%
CYP inhibitory promiscuity	+	0.5769	57.69%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.5253	52.53%
Eye corrosion	-	0.9768	97.68%
Eye irritation	-	0.7465	74.65%
Skin irritation	-	0.6898	68.98%
Skin corrosion	-	0.8993	89.93%
Ames mutagenesis	-	0.5270	52.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6189	61.89%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	+	0.6545	65.45%
skin sensitisation	-	0.7279	72.79%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.6894	68.94%
Acute Oral Toxicity (c)	III	0.6446	64.46%
Estrogen receptor binding	-	0.6715	67.15%
Androgen receptor binding	-	0.4844	48.44%
Thyroid receptor binding	+	0.6477	64.77%
Glucocorticoid receptor binding	-	0.5240	52.40%
Aromatase binding	-	0.6233	62.33%
PPAR gamma	-	0.7868	78.68%
Honey bee toxicity	-	0.9475	94.75%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9769	97.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.07%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.68%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.12%	94.45%
CHEMBL4072	P07858	Cathepsin B	90.11%	93.67%
CHEMBL226	P30542	Adenosine A1 receptor	89.97%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.93%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.78%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.02%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.80%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.55%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 70696017
• LOTUS: LTS0253659
• wikiData: Q105118797