Gerrardine

Details

• Internal ID: 452571b2-dab2-4d60-a594-19deb375b4f4
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines > N-alkylpyrrolidines
• IUPAC Name: (3S,4S)-3-[(2R,5R)-5-[(3S,4S)-4-hydroxydithiolan-3-yl]-1-methylpyrrolidin-2-yl]dithiolan-4-ol
• SMILES (Canonical): CN1C(CCC1C2C(CSS2)O)C3C(CSS3)O
• SMILES (Isomeric): CN1[C@H](CC[C@@H]1[C@H]2[C@H](CSS2)O)[C@H]3[C@H](CSS3)O
• InChI: InChI=1S/C11H19NO2S4/c1-12-6(10-8(13)4-15-17-10)2-3-7(12)11-9(14)5-16-18-11/h6-11,13-14H,2-5H2,1H3/t6-,7-,8+,9+,10+,11+/m1/s1
• InChI Key: BEZBZIDWLUURMB-VCACHIOZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₉NO₂S₄
• Molecular Weight: 325.50 g/mol
• Exact Mass: 325.02986354 g/mol
• Topological Polar Surface Area (TPSA): 145.00 Ų
• XlogP: 0.70

Synonyms

• CHEBI:5339
• CHEMBL521150
• C10147
• AC1L9D4N
• DTXSID90930741
• (3S,4S)-3-[(2R,5R)-5-[(3S,4S)-4-hydroxydithiolan-3-yl]-1-methylpyrrolidin-2-yl]dithiolan-4-ol
• Q27106724
• 3,3'-(1-Methylpyrrolidine-2,5-diyl)di(1,2-dithiolan-4-ol)
• (3S,4S)-3-[(2R,5R)-5-[(3S,4S)-4-hydroxydithiolan-3-yl]-1-methyl-pyrrolidin-2-yl]dithiolan-4-ol

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.85%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.18%	97.25%
CHEMBL4072	P07858	Cathepsin B	89.95%	93.67%
CHEMBL2581	P07339	Cathepsin D	89.41%	98.95%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	83.42%	98.46%
CHEMBL238	Q01959	Dopamine transporter	83.12%	95.88%
CHEMBL4040	P28482	MAP kinase ERK2	83.04%	83.82%
CHEMBL274	P51681	C-C chemokine receptor type 5	81.76%	98.77%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.29%	93.10%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.92%	97.47%

Plants that contains it

• Cassipourea guianensis

Cross-Links

• PubChem: 442637
• LOTUS: LTS0273465
• wikiData: Q27106724