Axinisothiocyanate H

Details

• Internal ID: 367a95b7-1da4-4f91-9b91-fb0d36e760f8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (2R,4aR,5S,8S)-8-hydroperoxy-5-isothiocyanato-2,5-dimethyl-8-propan-2-yl-4,4a,6,7-tetrahydro-3H-naphthalen-2-ol
• InChI: InChI=1S/C16H25NO3S/c1-11(2)16(20-19)8-7-15(4,17-10-21)12-5-6-14(3,18)9-13(12)16/h9,11-12,18-19H,5-8H2,1-4H3/t12-,14-,15+,16+/m1/s1
• InChI Key: RNTDOFFXRNYXPF-OJLVUWQFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₅NO₃S
• Molecular Weight: 311.40 g/mol
• Exact Mass: 311.15551483 g/mol
• Topological Polar Surface Area (TPSA): 94.10 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.61
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• CHEMBL511364

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9874	98.74%
Caco-2	+	0.6485	64.85%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5179	51.79%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.9351	93.51%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.9118	91.18%
P-glycoprotein inhibitior	-	0.9069	90.69%
P-glycoprotein substrate	-	0.7696	76.96%
CYP3A4 substrate	+	0.5640	56.40%
CYP2C9 substrate	-	0.5701	57.01%
CYP2D6 substrate	-	0.7582	75.82%
CYP3A4 inhibition	-	0.7771	77.71%
CYP2C9 inhibition	-	0.6850	68.50%
CYP2C19 inhibition	-	0.6208	62.08%
CYP2D6 inhibition	-	0.8669	86.69%
CYP1A2 inhibition	-	0.7372	73.72%
CYP2C8 inhibition	-	0.7442	74.42%
CYP inhibitory promiscuity	+	0.6502	65.02%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7243	72.43%
Carcinogenicity (trinary)	Non-required	0.5555	55.55%
Eye corrosion	-	0.9761	97.61%
Eye irritation	-	0.9054	90.54%
Skin irritation	-	0.6841	68.41%
Skin corrosion	-	0.8938	89.38%
Ames mutagenesis	-	0.5354	53.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4758	47.58%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.5295	52.95%
skin sensitisation	-	0.7425	74.25%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.6668	66.68%
Acute Oral Toxicity (c)	III	0.6105	61.05%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	+	0.5658	56.58%
Thyroid receptor binding	+	0.6924	69.24%
Glucocorticoid receptor binding	-	0.5267	52.67%
Aromatase binding	+	0.5387	53.87%
PPAR gamma	-	0.7303	73.03%
Honey bee toxicity	-	0.9166	91.66%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9817	98.17%

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	97.31%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.22%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.77%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.19%	97.25%
CHEMBL1951	P21397	Monoamine oxidase A	91.50%	91.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.43%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.20%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.56%	82.69%
CHEMBL4072	P07858	Cathepsin B	83.97%	93.67%
CHEMBL2039	P27338	Monoamine oxidase B	82.16%	92.51%
CHEMBL226	P30542	Adenosine A1 receptor	82.14%	95.93%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	81.64%	100.00%
CHEMBL2581	P07339	Cathepsin D	81.53%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24862227
• LOTUS: LTS0061486
• wikiData: Q105241818