Cassipourine

Details

• Internal ID: 8153f732-cf82-4c7f-b5f1-e3c322200145
• Taxonomy: Organoheterocyclic compounds > Pyrrolizidines
• IUPAC Name: (1S,4S,5S,11S,14S,20S)-2,3,12,13-tetrathia-9,16-diazapentacyclo[12.6.0.04,11.05,9.016,20]icosane
• SMILES (Canonical): C1CC2C3C(CN2C1)SSC4CN5CCCC5C4SS3
• SMILES (Isomeric): C1C[C@H]2[C@H]3[C@H](CN2C1)SS[C@H]4CN5CCC[C@H]5[C@@H]4SS3
• InChI: InChI=1S/C14H22N2S4/c1-3-9-13-11(7-15(9)5-1)17-18-12-8-16-6-2-4-10(16)14(12)20-19-13/h9-14H,1-8H2/t9-,10-,11-,12-,13-,14-/m0/s1
• InChI Key: DAZPQMCIGXENBY-LHEWDLALSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂N₂S₄
• Molecular Weight: 346.60 g/mol
• Exact Mass: 346.06658340 g/mol
• Topological Polar Surface Area (TPSA): 108.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 3.19
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 14051-10-6
• (1S,4S,5S,11S,14S,20S)-2,3,12,13-tetrathia-9,16-diazapentacyclo[12.6.0.04,11.05,9.016,20]icosane

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9827	98.27%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Lysosomes	0.5547	55.47%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.9708	97.08%
OATP1B3 inhibitior	+	0.9460	94.60%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.7452	74.52%
P-glycoprotein inhibitior	-	0.9083	90.83%
P-glycoprotein substrate	-	0.8821	88.21%
CYP3A4 substrate	-	0.6414	64.14%
CYP2C9 substrate	+	0.5695	56.95%
CYP2D6 substrate	+	0.5714	57.14%
CYP3A4 inhibition	-	0.9670	96.70%
CYP2C9 inhibition	-	0.8618	86.18%
CYP2C19 inhibition	-	0.7779	77.79%
CYP2D6 inhibition	-	0.7759	77.59%
CYP1A2 inhibition	-	0.6867	68.67%
CYP2C8 inhibition	-	0.9795	97.95%
CYP inhibitory promiscuity	+	0.5458	54.58%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8348	83.48%
Carcinogenicity (trinary)	Non-required	0.5251	52.51%
Eye corrosion	-	0.8219	82.19%
Eye irritation	-	0.5355	53.55%
Skin irritation	-	0.5737	57.37%
Skin corrosion	-	0.6553	65.53%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4511	45.11%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.7532	75.32%
skin sensitisation	-	0.8685	86.85%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	II	0.4977	49.77%
Estrogen receptor binding	+	0.5987	59.87%
Androgen receptor binding	-	0.4890	48.90%
Thyroid receptor binding	+	0.5283	52.83%
Glucocorticoid receptor binding	-	0.6376	63.76%
Aromatase binding	-	0.6876	68.76%
PPAR gamma	-	0.7184	71.84%
Honey bee toxicity	-	0.9393	93.93%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	-	0.4387	43.87%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL238	Q01959	Dopamine transporter	90.10%	95.88%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.30%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.04%	92.94%
CHEMBL5203	P33316	dUTP pyrophosphatase	86.44%	99.18%
CHEMBL3023	Q9NRA0	Sphingosine kinase 2	85.67%	95.61%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	85.04%	91.43%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	83.52%	94.78%
CHEMBL2581	P07339	Cathepsin D	83.43%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.92%	95.89%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	82.52%	98.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.46%	97.09%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	81.09%	98.46%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.38%	95.50%
CHEMBL3012	Q13946	Phosphodiesterase 7A	80.24%	99.29%
CHEMBL1978	P11511	Cytochrome P450 19A1	80.05%	91.76%

Plants that contains it

• Cassipourea gummiflua

Cross-Links

• PubChem: 101821144
• LOTUS: LTS0077905
• wikiData: Q104974149