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

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 (%)
No predicted properties yet!

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