7-Deoxycastanospermine

Details

• Internal ID: 8ffb8f4b-9fbc-4f6f-ba5a-8fad1ac64c70
• Taxonomy: Organoheterocyclic compounds > Indolizidines
• IUPAC Name: (1S,6S,8S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,8-triol
• InChI: InChI=1S/C8H15NO3/c10-5-3-7(12)8-6(11)1-2-9(8)4-5/h5-8,10-12H,1-4H2/t5-,6-,7-,8+/m0/s1
• InChI Key: CTNHKDHQKRJTIU-DKXJUACHSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₅NO₃
• Molecular Weight: 173.21 g/mol
• Exact Mass: 173.10519334 g/mol
• Topological Polar Surface Area (TPSA): 63.90 Ų
• XlogP: -1.30

Synonyms

• 129724-72-7
• 7-Deoxy-6-epi-castanospermine
• (1S,6S,8S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,8-triol
• CHEMBL500898
• DTXSID10156229
• (1S-(1alpha,6alpha,8beta,8abeta))-Octahydro-1,6,8-indolizinetriol
• (1S,6S,8S,8aR)-1,6,8-trihydroxyindolizidine
• 1,6,8-Indolizinetriol, octahydro-, (1S-(1alpha,6alpha,8beta,8abeta))-

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	91.82%	96.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	90.83%	95.58%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	90.52%	96.03%
CHEMBL3023	Q9NRA0	Sphingosine kinase 2	89.21%	95.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.02%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	87.39%	83.82%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	84.21%	98.46%
CHEMBL238	Q01959	Dopamine transporter	83.37%	95.88%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.94%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.75%	92.94%

Plants that contains it

• Castanospermum australe

Cross-Links

• PubChem: 125391
• LOTUS: LTS0198728
• wikiData: Q76009825