axinisothiocyanate C

Details

• Internal ID: d8751e11-dc0a-4363-bab3-b3db4e0eb8bc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,2R,4aR,5R)-2,5-dimethyl-8-propan-2-yl-5-thionitroso-1,3,4,4a,6,7-hexahydronaphthalene-1,2-diol
• SMILES (Canonical): CC(C)C1=C2C(CCC(C2O)(C)O)C(CC1)(C)N=S
• SMILES (Isomeric): CC(C)C1=C2[C@@H](CC[C@@]([C@H]2O)(C)O)[C@](CC1)(C)N=S
• InChI: InChI=1S/C15H25NO2S/c1-9(2)10-5-7-14(3,16-19)11-6-8-15(4,18)13(17)12(10)11/h9,11,13,17-18H,5-8H2,1-4H3/t11-,13+,14-,15-/m1/s1
• InChI Key: ZCUIYTSIBRUOPC-FAAHXZRKSA-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: 2.30
• Atomic LogP (AlogP): 2.74
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• CHEMBL2021439

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9943	99.43%
Caco-2	+	0.6288	62.88%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4968	49.68%
OATP2B1 inhibitior	-	0.8495	84.95%
OATP1B1 inhibitior	+	0.9182	91.82%
OATP1B3 inhibitior	+	0.9511	95.11%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.8727	87.27%
P-glycoprotein inhibitior	-	0.8850	88.50%
P-glycoprotein substrate	-	0.8449	84.49%
CYP3A4 substrate	+	0.5267	52.67%
CYP2C9 substrate	-	0.7657	76.57%
CYP2D6 substrate	-	0.7344	73.44%
CYP3A4 inhibition	-	0.6679	66.79%
CYP2C9 inhibition	-	0.7269	72.69%
CYP2C19 inhibition	-	0.6147	61.47%
CYP2D6 inhibition	-	0.8615	86.15%
CYP1A2 inhibition	-	0.7440	74.40%
CYP2C8 inhibition	-	0.9200	92.00%
CYP inhibitory promiscuity	-	0.5318	53.18%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.5381	53.81%
Eye corrosion	-	0.9779	97.79%
Eye irritation	+	0.5968	59.68%
Skin irritation	-	0.6844	68.44%
Skin corrosion	-	0.9011	90.11%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6151	61.51%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.6074	60.74%
skin sensitisation	-	0.7479	74.79%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.6663	66.63%
Acute Oral Toxicity (c)	III	0.6074	60.74%
Estrogen receptor binding	-	0.5788	57.88%
Androgen receptor binding	-	0.5819	58.19%
Thyroid receptor binding	+	0.5648	56.48%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.6970	69.70%
PPAR gamma	-	0.7320	73.20%
Honey bee toxicity	-	0.8053	80.53%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9837	98.37%

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	95.75%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.59%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.06%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	92.44%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.42%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.15%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	86.81%	90.17%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.26%	89.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.75%	97.09%
CHEMBL2581	P07339	Cathepsin D	82.91%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.72%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.59%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.02%	82.69%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 70691843
• LOTUS: LTS0173682
• wikiData: Q105371554