(2R,3Z,12bS)-2-[3-[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]cyclopentyl]-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine

Details

• Internal ID: 178de066-2235-4ded-8d1d-3a02f2bb2ad2
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
• IUPAC Name: (2R,3Z,12bS)-2-[3-[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]cyclopentyl]-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine
• SMILES (Canonical): CC=C1CN2CCC3=C(C2CC1C4CCC(C4)C5CC6C7=C(CCN6CC5=CC)C8=CC=CC=C8N7)NC9=CC=CC=C39
• SMILES (Isomeric): C/C=C\1/[C@H](C[C@@H]2N(C1)CCC3=C2NC4=CC=CC=C34)C5CC(CC5)[C@@H]6/C(=C/C)/CN7[C@@H](C6)C8=C(C9=CC=CC=C9N8)CC7
• InChI: InChI=1S/C39H46N4/c1-3-24-22-42-17-15-30-28-9-5-7-11-34(28)40-38(30)36(42)20-32(24)26-13-14-27(19-26)33-21-37-39-31(16-18-43(37)23-25(33)4-2)29-10-6-8-12-35(29)41-39/h3-12,26-27,32-33,36-37,40-41H,13-23H2,1-2H3/b24-3+,25-4+/t26?,27?,32-,33-,36-,37-/m0/s1
• InChI Key: DYCZKJGZLRZKDL-QRSVHGGBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₄₆N₄
• Molecular Weight: 570.80 g/mol
• Exact Mass: 570.37224748 g/mol
• Topological Polar Surface Area (TPSA): 38.10 Ų
• XlogP: 7.00

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	96.89%	89.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.61%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.61%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.52%	93.40%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.74%	97.09%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	90.74%	90.71%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.52%	93.99%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.04%	91.11%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	88.22%	96.42%
CHEMBL228	P31645	Serotonin transporter	88.09%	95.51%
CHEMBL4302	P08183	P-glycoprotein 1	87.81%	92.98%
CHEMBL3310	Q96DB2	Histone deacetylase 11	87.71%	88.56%
CHEMBL2581	P07339	Cathepsin D	86.27%	98.95%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	86.18%	95.83%
CHEMBL1914	P06276	Butyrylcholinesterase	85.83%	95.00%
CHEMBL1991	O14920	Inhibitor of nuclear factor kappa B kinase beta subunit	83.24%	97.15%
CHEMBL2189110	Q15910	Histone-lysine N-methyltransferase EZH2	81.47%	97.50%
CHEMBL2535	P11166	Glucose transporter	81.42%	98.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.09%	100.00%
CHEMBL255	P29275	Adenosine A2b receptor	80.99%	98.59%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.84%	91.71%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.72%	82.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.44%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.26%	97.25%

Plants that contains it

• Strychnos matopensis

Cross-Links

• PubChem: 101208726
• LOTUS: LTS0101725
• wikiData: Q104991322