CID 13258912

Details

• Internal ID: 2eb303b1-d064-42d1-9405-6f7c213f82a2
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: (1R,4Z,7R,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
• SMILES (Canonical): CC=C1CC(=C)C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(C)O
• SMILES (Isomeric): C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O
• InChI: InChI=1S/C18H23NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-,19?/m1/s1
• InChI Key: COHUFMBRBUPZPA-TUSLHEEYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₃NO₆
• Molecular Weight: 349.40 g/mol
• Exact Mass: 349.15253745 g/mol
• Topological Polar Surface Area (TPSA): 90.90 Ų
• XlogP: 0.10

Synonyms

• 38710-26-8
• (1R,4Z,7R,17R)-4-Ethylidene-7-hydroxy-7-methyl-6-methylidene-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
• Seneciphylline oxide
• seneciphyllin N-oxide
• Seneciphylline-N-oxide
• CHEBI:136404
• HY-N2561
• AKOS037514835
• AKOS040760708
• FS-9852
• CS-0022893
• Seneciphylline-N-oxide 100 microg/mL in Water
• 13,19-didehydro-12-hydroxysenecionan-11,16-dione 4-oxide
• (3Z,6R,14aR,14bR)-3-ethylidene-6-hydroxy-6-methyl-5-methylidene-12-oxo-3,4,5,6,11,12,13,14,14a,14b-decahydro-9H-12lambda(5)-[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione
• (6R,9a1R,14aR,Z)-3-ethylidene-6-hydroxy-6-methyl-5-methylene-2,7-dioxo-2,3,4,5,6,7,9,9a1,11,13,14,14a-dodecahydro-12H-[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine 12-oxide

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
CHEMBL2039	P27338	Monoamine oxidase B	94.62%	92.51%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.23%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.59%	91.11%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	90.82%	83.57%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.39%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.94%	100.00%
CHEMBL2581	P07339	Cathepsin D	85.79%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.36%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.97%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.35%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.09%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.08%	96.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.07%	93.03%

Plants that contains it

• Adenostyles alliariae
• Jacobaea persoonii
• Senecio bollei

Cross-Links

• PubChem: 13258912
• LOTUS: LTS0196290
• wikiData: Q104375898