methyl (10R,28R,29R)-10,28-diethyl-2-oxa-6,14,24,37-tetrazaundecacyclo[26.9.2.110,14.01,30.03,20.05,18.07,17.022,30.024,29.031,36.017,40]tetraconta-3,5(18),7,11,19,31,33,35-octaene-38-carboxylate

Details

• Internal ID: 5c91b93f-790a-4ced-9a45-7b3cf763149a
• Taxonomy: Alkaloids and derivatives > Aspidospermatan-type alkaloids
• IUPAC Name: methyl (10R,28R,29R)-10,28-diethyl-2-oxa-6,14,24,37-tetrazaundecacyclo[26.9.2.110,14.01,30.03,20.05,18.07,17.022,30.024,29.031,36.017,40]tetraconta-3,5(18),7,11,19,31,33,35-octaene-38-carboxylate
• SMILES (Canonical): CCC12CCCN3C1C45C(C3)CC6=CC7=C(C=C6OC4(C(C2)C(=O)OC)NC8=CC=CC=C58)NC9=CCC1(C=CCN2C1C97CC2)CC
• SMILES (Isomeric): CC[C@]12CCCN3[C@H]1C45C(C3)CC6=CC7=C(C=C6OC4(C(C2)C(=O)OC)NC8=CC=CC=C58)NC9=CC[C@@]1(C=CCN2C1C97CC2)CC
• InChI: InChI=1S/C41H48N4O3/c1-4-37-13-8-17-44-19-16-39(35(37)44)28-21-25-20-26-24-45-18-9-14-38(5-2)23-29(34(46)47-3)41(48-32(25)22-31(28)42-33(39)12-15-37)40(26,36(38)45)27-10-6-7-11-30(27)43-41/h6-8,10-13,21-22,26,29,35-36,42-43H,4-5,9,14-20,23-24H2,1-3H3/t26?,29?,35?,36-,37+,38-,39?,40?,41?/m1/s1
• InChI Key: ULEIPIBNAUMOML-WWEBMVIBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₄₈N₄O₃
• Molecular Weight: 644.80 g/mol
• Exact Mass: 644.37264141 g/mol
• Topological Polar Surface Area (TPSA): 66.10 Ų
• XlogP: 6.90

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
CHEMBL2581	P07339	Cathepsin D	98.67%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.64%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.57%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.16%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.75%	86.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.39%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.61%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.19%	82.69%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	89.41%	95.83%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	89.01%	93.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.79%	94.45%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	88.36%	90.95%
CHEMBL230	P35354	Cyclooxygenase-2	87.19%	89.63%
CHEMBL4208	P20618	Proteasome component C5	85.29%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.25%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.11%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.04%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.50%	97.09%
CHEMBL5028	O14672	ADAM10	83.90%	97.50%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.24%	97.28%
CHEMBL236	P41143	Delta opioid receptor	81.30%	99.35%
CHEMBL2535	P11166	Glucose transporter	81.09%	98.75%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	80.80%	91.79%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.46%	94.00%

Plants that contains it

• Melodinus fusiformis

Cross-Links

• PubChem: 102469734
• LOTUS: LTS0204844
• wikiData: Q105275064