Sorbicillamine A

Details

• Internal ID: ab74b750-0909-4289-bfa8-bc91629f0873
• Taxonomy: Organoheterocyclic compounds > Indolizidines
• IUPAC Name: (1S,6R,7R,9S)-9-hydroxy-10-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-7,9-dimethyl-2-azatricyclo[5.2.2.02,6]undecane-8,11-dione
• SMILES (Canonical): CC=CC=CC(=C1C2C(C(=O)C(C1=O)(C3N2CCC3)C)(C)O)O
• SMILES (Isomeric): C/C=C/C=C/C(=C1[C@H]2[C@](C(=O)[C@@](C1=O)([C@@H]3N2CCC3)C)(C)O)O
• InChI: InChI=1S/C18H23NO4/c1-4-5-6-8-11(20)13-14-18(3,23)16(22)17(2,15(13)21)12-9-7-10-19(12)14/h4-6,8,12,14,20,23H,7,9-10H2,1-3H3/b5-4+,8-6+,13-11?/t12-,14+,17-,18+/m1/s1
• InChI Key: OUOBZUSFYFJMTF-FMRDACKZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₃NO₄
• Molecular Weight: 317.40 g/mol
• Exact Mass: 317.16270821 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 2.00

Synonyms

There are no found synonyms.

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
CHEMBL4040	P28482	MAP kinase ERK2	98.78%	83.82%
CHEMBL284	P27487	Dipeptidyl peptidase IV	96.19%	95.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.97%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.56%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.96%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.55%	96.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.41%	93.00%
CHEMBL1937	Q92769	Histone deacetylase 2	87.25%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.57%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.24%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.15%	93.04%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.82%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.78%	94.45%
CHEMBL3524	P56524	Histone deacetylase 4	83.04%	92.97%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.60%	90.24%
CHEMBL1902	P62942	FK506-binding protein 1A	81.92%	97.05%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.09%	99.23%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.58%	91.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.02%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585064
• LOTUS: LTS0176786
• wikiData: Q77382150