(1S,9R,16S,18R,21S)-6-[(15S,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylic acid

Details

• Internal ID: 3c7fe429-3c9c-46ee-8250-19aab1173066
• Taxonomy: Alkaloids and derivatives > Aspidofractine alkaloids
• IUPAC Name: (1S,9R,16S,18R,21S)-6-[(15S,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylic acid
• SMILES (Canonical): CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(C2)C6=CC7=C(C=C6)NC89C71CCN2C1C(CCC2)(CC8)CC9C(=O)O
• SMILES (Isomeric): CC[C@@]12CCCN3[C@H]1C4=C(CC3)C5=CC=CC=C5N4[C@@H](C2)C6=CC7=C(C=C6)N[C@@]89[C@]71CCN2[C@H]1[C@@](CCC2)(CC8)C[C@H]9C(=O)O
• InChI: InChI=1S/C39H46N4O2/c1-2-36-12-5-17-41-19-11-26-25-7-3-4-8-30(25)43(32(26)33(36)41)31(23-36)24-9-10-29-27(21-24)38-16-20-42-18-6-13-37(35(38)42)14-15-39(38,40-29)28(22-37)34(44)45/h3-4,7-10,21,28,31,33,35,40H,2,5-6,11-20,22-23H2,1H3,(H,44,45)/t28-,31-,33-,35-,36-,37-,38+,39-/m0/s1
• InChI Key: YKJPOSKZESOFGR-AQFJFXQZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₄₆N₄O₂
• Molecular Weight: 602.80 g/mol
• Exact Mass: 602.36207672 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 3.60

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	97.50%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.47%	95.56%
CHEMBL1914	P06276	Butyrylcholinesterase	94.58%	95.00%
CHEMBL2581	P07339	Cathepsin D	94.32%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.98%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.38%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.28%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.17%	97.25%
CHEMBL4208	P20618	Proteasome component C5	91.16%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.43%	97.09%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	89.90%	90.71%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	89.87%	91.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.37%	89.00%
CHEMBL255	P29275	Adenosine A2b receptor	87.90%	98.59%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.38%	99.23%
CHEMBL4302	P08183	P-glycoprotein 1	84.70%	92.98%
CHEMBL217	P14416	Dopamine D2 receptor	84.18%	95.62%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	83.89%	90.95%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	82.97%	96.39%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.60%	92.62%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.85%	95.83%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.75%	94.45%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.63%	97.50%
CHEMBL5028	O14672	ADAM10	80.32%	97.50%

Plants that contains it

• Kopsia dasyrachis

Cross-Links

• PubChem: 162992548
• LOTUS: LTS0119038
• wikiData: Q105349725