Isolycopsamine

Details

• Internal ID: 66f3d316-f9d1-4ad5-b6a0-b987e7199439
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: [(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
• SMILES (Canonical): CC(C)C(C(C)O)(C(=O)OC1CCN2C1C(=CC2)CO)O
• SMILES (Isomeric): C[C@H]([C@](C(C)C)(C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)O)O
• InChI: InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)18)14(19)21-12-5-7-16-6-4-11(8-17)13(12)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15-/m1/s1
• InChI Key: OMMHYUSJYAJBDU-BPGGGUHBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₅NO₅
• Molecular Weight: 299.36 g/mol
• Exact Mass: 299.17327290 g/mol
• Topological Polar Surface Area (TPSA): 90.20 Ų
• XlogP: -0.40

Synonyms

• 6224-43-7
• [(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
• C10336
• CHEBI:6024
• DTXSID50331932
• Q27106989

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	99.13%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.35%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.26%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.20%	94.45%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	88.49%	94.97%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.61%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.03%	91.11%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	84.09%	94.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.12%	97.09%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.63%	100.00%
CHEMBL5028	O14672	ADAM10	81.34%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.31%	95.56%

Plants that contains it

• Heliotropium keralense

Cross-Links

• PubChem: 442740
• LOTUS: LTS0271074
• wikiData: Q27106989