(1R,12S,13R,14Z,19S,21S)-10-[(1R,9Z,11S,13S,15R,17R,25Z,27S,28E,33S,35R,36R,38Z)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-15-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one

Details

• Internal ID: e8713483-8e70-4fb9-9cfb-1816e52a595d
• Taxonomy: Alkaloids and derivatives > Strychnos alkaloids
• IUPAC Name: (1R,12S,13R,14Z,19S,21S)-10-[(1R,9Z,11S,13S,15R,17R,25Z,27S,28E,33S,35R,36R,38Z)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-15-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one
• SMILES (Canonical): CC=C1CN2CCC34C2CC1C5C3N(C6=CC=CC=C46)C(=O)C(=C5)C7CC89C1N7CC(=CC)C(C1)C1=CN2C3C(=CN(C18)C1=CC=CC=C91)C1CC4C3(CCN4CC1=CC)C1=CC=CC=C12
• SMILES (Isomeric): C/C=C/1\CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H]5[C@@H]3N(C6=CC=CC=C46)C(=O)C(=C5)[C@H]7C[C@@]89[C@H]1N7C/C(=C\C)/[C@H](C1)/C/1=C/N2[C@@H]3/C(=C\N([C@H]18)C1=CC=CC=C91)/[C@H]\1C[C@H]4[C@@]3(CCN4C/C1=C/C)C1=CC=CC=C12
• InChI: InChI=1S/C59H60N6O/c1-4-33-28-61-22-20-58-45-15-9-12-18-48(45)65-55(58)39(36(33)24-51(58)61)23-40(56(65)66)49-27-59-44-14-8-11-17-47(44)64-31-41-37-25-50-57(19-21-60(50)29-34(37)5-2)43-13-7-10-16-46(43)63(53(41)57)32-42(54(59)64)38-26-52(59)62(49)30-35(38)6-3/h4-18,23,31-32,36-39,49-55H,19-22,24-30H2,1-3H3/b33-4+,34-5-,35-6+,41-31-,42-32-/t36-,37-,38-,39-,49+,50-,51-,52-,53+,54+,55-,57+,58+,59+/m0/s1
• InChI Key: DXTTUINJHHYHFN-QLWSHUBXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₆₀N₆O
• Molecular Weight: 869.10 g/mol
• Exact Mass: 868.48286056 g/mol
• Topological Polar Surface Area (TPSA): 36.50 Ų
• XlogP: 6.10

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.59%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.17%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.14%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.42%	97.09%
CHEMBL2581	P07339	Cathepsin D	89.65%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.66%	93.40%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.06%	97.14%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.53%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.35%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.66%	95.89%
CHEMBL238	Q01959	Dopamine transporter	84.37%	95.88%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.87%	93.65%
CHEMBL284	P27487	Dipeptidyl peptidase IV	83.26%	95.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.76%	91.11%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.50%	95.83%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.94%	93.00%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	81.59%	95.48%
CHEMBL4208	P20618	Proteasome component C5	80.69%	90.00%

Plants that contains it

• Strychnos icaja

Cross-Links

• PubChem: 163188752
• LOTUS: LTS0183431
• wikiData: Q104991187