Venenatine

Details

• Internal ID: 823cd2fa-79b9-4a64-9694-6444c5b58398
• Taxonomy: Alkaloids and derivatives > Yohimbine alkaloids
• IUPAC Name: methyl (1R,15S,18R,19S,20S)-18-hydroxy-8-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
• SMILES (Canonical): COC1=CC=CC2=C1C3=C(N2)C4CC5C(CCC(C5C(=O)OC)O)CN4CC3
• SMILES (Isomeric): COC1=CC=CC2=C1C3=C(N2)[C@H]4C[C@H]5[C@H](CC[C@H]([C@H]5C(=O)OC)O)CN4CC3
• InChI: InChI=1S/C22H28N2O4/c1-27-18-5-3-4-15-19(18)13-8-9-24-11-12-6-7-17(25)20(22(26)28-2)14(12)10-16(24)21(13)23-15/h3-5,12,14,16-17,20,23,25H,6-11H2,1-2H3/t12-,14+,16-,17-,20+/m1/s1
• InChI Key: WMMZYEBFJWWUJX-YCSGKXEJSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₈N₂O₄
• Molecular Weight: 384.50 g/mol
• Exact Mass: 384.20490738 g/mol
• Topological Polar Surface Area (TPSA): 74.80 Ų
• XlogP: 2.90

Synonyms

• NSC683685
• CHEMBL4752387
• NSC339139
• NSC 339139
• Venenatine methiodide
• BDBM50562136
• AKOS040754348
• NSC-683685
• Yohimban-16-carboxylic acid, 17-hydroxy-9-methoxy-, methyl ester, (3-beta,16-beta,17-beta,20-alpha)-

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	99.37%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.55%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.15%	85.14%
CHEMBL2535	P11166	Glucose transporter	95.18%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.86%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.80%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.58%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	92.54%	83.82%
CHEMBL2581	P07339	Cathepsin D	92.24%	98.95%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	88.32%	91.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.71%	86.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.39%	93.03%
CHEMBL5028	O14672	ADAM10	84.11%	97.50%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.99%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.31%	95.89%
CHEMBL213	P08588	Beta-1 adrenergic receptor	83.11%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.58%	94.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.50%	97.25%
CHEMBL5747	Q92793	CREB-binding protein	81.91%	95.12%
CHEMBL340	P08684	Cytochrome P450 3A4	81.80%	91.19%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.25%	94.00%
CHEMBL228	P31645	Serotonin transporter	81.21%	95.51%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.78%	100.00%

Plants that contains it

• Alstonia venenata

Cross-Links

• PubChem: 73061
• LOTUS: LTS0204919
• wikiData: Q76005868