(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl) 2-cyano-2-sulfanylideneacetate

Details

• Internal ID: ff512109-0b35-4cce-86ec-f59b3f1bd827
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-cyano-2-sulfanylideneacetate
• SMILES (Canonical): CC1(C2CCC1(C(C2)OC(=O)C(=S)C#N)C)C
• SMILES (Isomeric): CC1(C2CCC1(C(C2)OC(=O)C(=S)C#N)C)C
• InChI: InChI=1S/C13H17NO2S/c1-12(2)8-4-5-13(12,3)10(6-8)16-11(15)9(17)7-14/h8,10H,4-6H2,1-3H3
• InChI Key: JMWJGYSYWIJZRH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₇NO₂S
• Molecular Weight: 251.35 g/mol
• Exact Mass: 251.09799996 g/mol
• Topological Polar Surface Area (TPSA): 82.20 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 2.64
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9913	99.13%
Caco-2	+	0.6800	68.00%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6575	65.75%
OATP2B1 inhibitior	-	0.8552	85.52%
OATP1B1 inhibitior	+	0.9121	91.21%
OATP1B3 inhibitior	+	0.9503	95.03%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.7667	76.67%
P-glycoprotein inhibitior	-	0.9094	90.94%
P-glycoprotein substrate	-	0.8839	88.39%
CYP3A4 substrate	+	0.6456	64.56%
CYP2C9 substrate	-	0.5979	59.79%
CYP2D6 substrate	-	0.8445	84.45%
CYP3A4 inhibition	-	0.8030	80.30%
CYP2C9 inhibition	-	0.8459	84.59%
CYP2C19 inhibition	-	0.7140	71.40%
CYP2D6 inhibition	-	0.9384	93.84%
CYP1A2 inhibition	-	0.8538	85.38%
CYP2C8 inhibition	-	0.7585	75.85%
CYP inhibitory promiscuity	-	0.9448	94.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6340	63.40%
Eye corrosion	-	0.9451	94.51%
Eye irritation	-	0.8323	83.23%
Skin irritation	-	0.5757	57.57%
Skin corrosion	-	0.9571	95.71%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6821	68.21%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.5334	53.34%
skin sensitisation	-	0.5362	53.62%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.5249	52.49%
Acute Oral Toxicity (c)	III	0.4952	49.52%
Estrogen receptor binding	+	0.8412	84.12%
Androgen receptor binding	-	0.7146	71.46%
Thyroid receptor binding	-	0.5464	54.64%
Glucocorticoid receptor binding	-	0.5579	55.79%
Aromatase binding	-	0.6505	65.05%
PPAR gamma	-	0.4898	48.98%
Honey bee toxicity	-	0.6446	64.46%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.6945	69.45%
Fish aquatic toxicity	+	0.9775	97.75%

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	97.11%	96.09%
CHEMBL3837	P07711	Cathepsin L	93.63%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.33%	97.25%
CHEMBL1871	P10275	Androgen Receptor	90.99%	96.43%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.91%	92.94%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	88.87%	95.58%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	87.88%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.78%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.25%	82.69%
CHEMBL340	P08684	Cytochrome P450 3A4	85.74%	91.19%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.49%	96.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.44%	91.11%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.88%	94.23%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	81.27%	97.53%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.39%	100.00%

Plants that contains it

• Illicium verum

Cross-Links

• PubChem: 88624132
• NPASS: NPC154486