[(2R,3S,4S,5R,6S)-6-[[(1R,18S,19R,20S)-19-ethenyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-18-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Details

• Internal ID: f96b4162-16ac-43ba-94b8-593538337c3a
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[[(1R,18S,19R,20S)-19-ethenyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-18-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3C(C4CC5C6=C(CCN5C(=O)C4=CO3)C7=CC=CC=C7N6)C=C)O)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@@H]([C@@H]4C[C@@H]5C6=C(CCN5C(=O)C4=CO3)C7=CC=CC=C7N6)C=C)O)O)O)O
• InChI: InChI=1S/C36H38N2O11/c1-3-19-22-15-25-30-21(20-6-4-5-7-24(20)37-30)12-13-38(25)34(44)23(22)16-47-35(19)49-36-33(43)32(42)31(41)28(48-36)17-46-29(40)11-9-18-8-10-26(39)27(14-18)45-2/h3-11,14,16,19,22,25,28,31-33,35-37,39,41-43H,1,12-13,15,17H2,2H3/b11-9+/t19-,22+,25-,28-,31-,32+,33-,35+,36+/m1/s1
• InChI Key: RKWFJAHMIPBSAR-LOQRXQBVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₈N₂O₁₁
• Molecular Weight: 674.70 g/mol
• Exact Mass: 674.24756003 g/mol
• Topological Polar Surface Area (TPSA): 180.00 Ų
• XlogP: 2.10

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.80%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.77%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.14%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.57%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.32%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.85%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.48%	85.14%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	96.87%	98.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.33%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.18%	97.09%
CHEMBL2581	P07339	Cathepsin D	93.06%	98.95%
CHEMBL4302	P08183	P-glycoprotein 1	92.49%	92.98%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.26%	89.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.91%	99.23%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	87.61%	80.78%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.32%	91.71%
CHEMBL2535	P11166	Glucose transporter	87.06%	98.75%
CHEMBL1902	P62942	FK506-binding protein 1A	86.96%	97.05%
CHEMBL4208	P20618	Proteasome component C5	86.52%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.05%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.73%	99.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.99%	92.94%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.15%	95.83%
CHEMBL5028	O14672	ADAM10	80.47%	97.50%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	80.24%	98.00%

Plants that contains it

• Uncaria rhynchophylla

Cross-Links

• PubChem: 21723963
• LOTUS: LTS0214984
• wikiData: Q105239337