Isopaynantheine

Details

• Internal ID: 91fa95dc-74a1-47d6-9636-a065430dfc79
• Taxonomy: Alkaloids and derivatives > Corynanthean-type alkaloids
• IUPAC Name: methyl (E)-2-[(2S,3R,12bR)-3-ethenyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
• SMILES (Canonical): COC=C(C1CC2C3=C(CCN2CC1C=C)C4=C(N3)C=CC=C4OC)C(=O)OC
• SMILES (Isomeric): CO/C=C(\[C@H]1C[C@@H]2C3=C(CCN2C[C@@H]1C=C)C4=C(N3)C=CC=C4OC)/C(=O)OC
• InChI: InChI=1S/C23H28N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h5-8,13-14,16,19,24H,1,9-12H2,2-4H3/b17-13+/t14-,16-,19+/m0/s1
• InChI Key: JGZKIGWXPPFMRG-CGJCNEAHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₈N₂O₄
• Molecular Weight: 396.50 g/mol
• Exact Mass: 396.20490738 g/mol
• Topological Polar Surface Area (TPSA): 63.80 Ų
• XlogP: 3.20

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.21%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.73%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.12%	95.56%
CHEMBL2535	P11166	Glucose transporter	94.29%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.44%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.74%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.11%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.71%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.68%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.21%	90.71%
CHEMBL340	P08684	Cytochrome P450 3A4	83.92%	91.19%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.79%	93.03%
CHEMBL5028	O14672	ADAM10	83.54%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.63%	97.09%
CHEMBL4302	P08183	P-glycoprotein 1	81.62%	92.98%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.42%	95.89%
CHEMBL213	P08588	Beta-1 adrenergic receptor	81.36%	95.56%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.21%	95.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.01%	89.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.94%	89.62%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.63%	97.50%
CHEMBL1255126	O15151	Protein Mdm4	80.62%	90.20%

Plants that contains it

• Cryptocarya lividula
• Euphorbia pannonica
• Ixeris chinensis
• Knautia tatarica
• Mitragyna hirsuta
• Mitragyna speciosa
• Penstemon gentianoides
• Picris conyzoides

Cross-Links

• PubChem: 101804033
• NPASS: NPC115370
• LOTUS: LTS0210083
• wikiData: Q104252151