Trachelanthamin

Details

• Internal ID: cfc5fd60-1eb3-420e-8287-5890bec88d4d
• Taxonomy: Organoheterocyclic compounds > Pyrrolizidines
• IUPAC Name: [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
• SMILES (Canonical): CC(C)C(C(C)O)(C(=O)OCC1CCN2C1CCC2)O
• SMILES (Isomeric): CC(C)[C@@](C(C)O)(C(=O)OC[C@H]1CCN2[C@H]1CCC2)O
• InChI: InChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11?,12-,13+,15-/m1/s1
• InChI Key: BWQSLRZZOVFVHJ-VYHDIPPYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₇NO₄
• Molecular Weight: 285.38 g/mol
• Exact Mass: 285.19400834 g/mol
• Topological Polar Surface Area (TPSA): 70.00 Ų
• XlogP: 1.40

Synonyms

• DTXSID60931088
• BWQSLRZZOVFVHJ-VYHDIPPYSA-N
• Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (hexahydro-1H-pyrrolizin-1-yl)methyl ester, (1R-(1-alpha(2S*,3R*),7a-alpha))-
• (Hexahydro-1H-pyrrolizin-1-yl)methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.44%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.71%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.06%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.13%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.69%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.01%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.48%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.23%	93.04%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.59%	93.03%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.53%	90.08%
CHEMBL213	P08588	Beta-1 adrenergic receptor	84.00%	95.56%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.65%	94.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.97%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.04%	91.11%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.11%	96.47%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.23%	95.56%

Plants that contains it

• Cynoglossum creticum
• Eupatorium cannabinum
• Lappula spinocarpos
• Praxelis clematidea
• Trachelanthus korolkowii

Cross-Links

• PubChem: 26477
• LOTUS: LTS0219075
• wikiData: Q82906614