Uspallatine

Details

• Internal ID: e67fb833-f418-4e2f-bed1-3090b946c2cb
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (1S,4Z,6R,7R)-4-ethylidene-7,16-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
• SMILES (Canonical): CC=C1CC(C(C(=O)OCC2=CCN3C2C(C(C3)O)OC1=O)(C)O)C
• SMILES (Isomeric): C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3C2[C@@H](C(C3)O)OC1=O)(C)O)C
• InChI: InChI=1S/C18H25NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-5-6-19-8-13(20)15(14(12)19)25-16(11)21/h4-5,10,13-15,20,23H,6-9H2,1-3H3/b11-4-/t10-,13?,14?,15-,18-/m1/s1
• InChI Key: NPYPUYCITBTPSF-QGZQKHTKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₅NO₆
• Molecular Weight: 351.40 g/mol
• Exact Mass: 351.16818752 g/mol
• Topological Polar Surface Area (TPSA): 96.30 Ų
• XlogP: 0.10

Synonyms

• NSC605365
• NSC-605365
• Alkaloid from Senecio uspallatensis (chachacoma) plant
• 8.alpha.-pyrrolizidine,7.beta.-dihydroxy-1-hydroxymethyl-1,2-dehydro-

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.91%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.52%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.19%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.39%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.31%	86.33%
CHEMBL2581	P07339	Cathepsin D	86.34%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.82%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.70%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.64%	97.25%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.98%	97.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.47%	94.45%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.40%	82.38%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.09%	82.69%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.29%	93.40%

Plants that contains it

• Senecio ceratophylloides
• Senecio patagonicus
• Senecio uspallatensis

Cross-Links

• PubChem: 11969631
• LOTUS: LTS0237543
• wikiData: Q105183559