(4aR,5aS,8aR,13aS,15S,15aR,15bR)-15-[(1R,12S,13R,14Z,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-17-yl]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one

Details

• Internal ID: aa861a77-402d-47be-984e-e1b6dbc97c85
• Taxonomy: Alkaloids and derivatives > Strychnos alkaloids
• IUPAC Name: (4aR,5aS,8aR,13aS,15S,15aR,15bR)-15-[(1R,12S,13R,14Z,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-17-yl]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
• SMILES (Canonical): CC=C1CN2C3CC1C4C=CC(=O)N5C4C3(CC2C6C7C8C9CC1C2(C8N(C6=O)C3=CC=CC=C32)CCN1CC9=CCO7)C1=CC=CC=C15
• SMILES (Isomeric): C/C=C/1\CN2[C@H]3C[C@@H]1[C@@H]4C=CC(=O)N5[C@@H]4[C@]3(C[C@@H]2[C@H]6[C@H]7[C@@H]8[C@H]9C[C@H]1[C@@]2([C@H]8N(C6=O)C3=CC=CC=C32)CCN1CC9=CCO7)C1=CC=CC=C15
• InChI: InChI=1S/C42H42N4O3/c1-2-22-21-44-31(19-42-28-8-4-5-9-29(28)45-34(47)12-11-24(38(42)45)25(22)17-33(42)44)36-37-35-26-18-32-41(14-15-43(32)20-23(26)13-16-49-37)27-7-3-6-10-30(27)46(39(35)41)40(36)48/h2-13,24-26,31-33,35-39H,14-21H2,1H3/b22-2+/t24-,25-,26-,31+,32-,33-,35-,36-,37+,38-,39-,41+,42+/m0/s1
• InChI Key: LYRBFJCNZKRZPT-DVALZSHBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₄₂N₄O₃
• Molecular Weight: 650.80 g/mol
• Exact Mass: 650.32569121 g/mol
• Topological Polar Surface Area (TPSA): 56.30 Ų
• XlogP: 3.10

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.34%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.14%	96.09%
CHEMBL284	P27487	Dipeptidyl peptidase IV	95.05%	95.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.89%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.25%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.02%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.86%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.17%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.14%	97.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.31%	82.69%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.70%	93.40%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.55%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.78%	91.11%
CHEMBL1978	P11511	Cytochrome P450 19A1	84.80%	91.76%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	83.98%	95.48%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.92%	100.00%
CHEMBL4208	P20618	Proteasome component C5	82.99%	90.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.74%	95.83%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.67%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.66%	95.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.63%	99.23%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.81%	82.38%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	81.63%	83.57%
CHEMBL1914	P06276	Butyrylcholinesterase	81.56%	95.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.33%	89.00%

Plants that contains it

• Strychnos icaja

Cross-Links

• PubChem: 12115025
• LOTUS: LTS0036911
• wikiData: Q105159501