[(1R,3S,13R,14R,17R,18S,19S,20R,21R,22R,23S,24S,25R)-19,22,24-triacetyloxy-18,25-dihydroxy-20-(hydroxymethyl)-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-21-yl] 2-hydroxy-2-methylpropanoate

Details

• Internal ID: f809beb0-f504-41a7-a70f-68f07e01973a
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: [(1R,3S,13R,14R,17R,18S,19S,20R,21R,22R,23S,24S,25R)-19,22,24-triacetyloxy-18,25-dihydroxy-20-(hydroxymethyl)-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-21-yl] 2-hydroxy-2-methylpropanoate
• SMILES (Canonical): CC1C(C(=O)OC2C(C(C3(C(C(C4C(C3(C2(C)O)OC4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C(C)(C)O)CO)OC(=O)C)O)C
• SMILES (Isomeric): C[C@@H]1[C@H](C(=O)O[C@@H]2[C@H]([C@H]([C@@]3([C@H]([C@@H]([C@H]4[C@@H]([C@]3([C@]2(C)O)O[C@@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C(C)(C)O)CO)OC(=O)C)O)C
• InChI: InChI=1S/C36H47NO17/c1-15-16(2)29(43)52-26-23(42)27(51-19(5)41)35(13-38)28(53-31(45)32(6,7)46)24(49-17(3)39)21-25(50-18(4)40)36(35,34(26,9)47)54-33(21,8)14-48-30(44)20-11-10-12-37-22(15)20/h10-12,15-16,21,23-28,38,42,46-47H,13-14H2,1-9H3/t15-,16-,21+,23-,24-,25+,26-,27-,28+,33-,34-,35-,36-/m1/s1
• InChI Key: DAIBOXGEIUPRIR-HNUHQEFLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₇NO₁₇
• Molecular Weight: 765.80 g/mol
• Exact Mass: 765.28439903 g/mol
• Topological Polar Surface Area (TPSA): 261.00 Ų
• XlogP: -0.70

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.37%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.15%	85.14%
CHEMBL2581	P07339	Cathepsin D	99.06%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.26%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.99%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.58%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.84%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.64%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.78%	94.00%
CHEMBL2039	P27338	Monoamine oxidase B	90.47%	92.51%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.69%	82.69%
CHEMBL1951	P21397	Monoamine oxidase A	89.58%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.33%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.19%	94.73%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	86.82%	81.11%
CHEMBL2996	Q05655	Protein kinase C delta	86.26%	97.79%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.24%	99.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.19%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.70%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.00%	95.89%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.86%	89.34%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.49%	96.90%
CHEMBL230	P35354	Cyclooxygenase-2	81.73%	89.63%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.67%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.41%	97.14%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.13%	94.42%
CHEMBL5028	O14672	ADAM10	81.08%	97.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.26%	95.71%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.14%	93.10%

Plants that contains it

• Catha edulis

Cross-Links

• PubChem: 163103788
• LOTUS: LTS0192772
• wikiData: Q104973588