(3R,6'R,7'R,8'aS)-6'-ethenyl-6-hydroxy-7'-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]spiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-2-one

Details

• Internal ID: b5c41cd4-19ee-4b5f-b209-c98fb9f5f452
• Taxonomy: Alkaloids and derivatives > Harmala alkaloids
• IUPAC Name: (3R,6'R,7'R,8'aS)-6'-ethenyl-6-hydroxy-7'-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]spiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-2-one
• SMILES (Canonical): CN1CCC2=C(C1CC3CC4C5(CCN4CC3C=C)C6=C(C=C(C=C6)O)NC5=O)NC7=CC=CC=C27
• SMILES (Isomeric): CN1CCC2=C([C@@H]1C[C@H]3C[C@H]4[C@@]5(CCN4C[C@@H]3C=C)C6=C(C=C(C=C6)O)NC5=O)NC7=CC=CC=C27
• InChI: InChI=1S/C30H34N4O2/c1-3-18-17-34-13-11-30(23-9-8-20(35)16-25(23)32-29(30)36)27(34)15-19(18)14-26-28-22(10-12-33(26)2)21-6-4-5-7-24(21)31-28/h3-9,16,18-19,26-27,31,35H,1,10-15,17H2,2H3,(H,32,36)/t18-,19-,26-,27-,30+/m0/s1
• InChI Key: YAXAQXBFDAJGGS-QWBYWXJMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₄N₄O₂
• Molecular Weight: 482.60 g/mol
• Exact Mass: 482.26817634 g/mol
• Topological Polar Surface Area (TPSA): 71.60 Ų
• XlogP: 3.90

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
CHEMBL240	Q12809	HERG	99.51%	89.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.90%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.16%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.87%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.96%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	96.57%	93.40%
CHEMBL1937	Q92769	Histone deacetylase 2	95.43%	94.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.01%	85.14%
CHEMBL217	P14416	Dopamine D2 receptor	93.26%	95.62%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.05%	93.99%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	91.46%	91.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.67%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.19%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.14%	94.45%
CHEMBL233	P35372	Mu opioid receptor	88.54%	97.93%
CHEMBL3310	Q96DB2	Histone deacetylase 11	86.90%	88.56%
CHEMBL255	P29275	Adenosine A2b receptor	86.70%	98.59%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.09%	99.23%
CHEMBL2535	P11166	Glucose transporter	86.03%	98.75%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.42%	90.08%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	85.36%	85.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.10%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.51%	90.71%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.76%	85.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.72%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.29%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.19%	86.33%

Plants that contains it

• Strychnos usambarensis

Cross-Links

• PubChem: 21123429
• LOTUS: LTS0082654
• wikiData: Q105345649