[(1S,3R,15S,18S,19R,20R,21S,22S,23R,24R,25R,26S)-23,25-diacetyloxy-19,20,22,26-tetrahydroxy-21-(hydroxymethyl)-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-15-yl] furan-3-carboxylate

Details

• Internal ID: 094807a1-17f7-4d9a-85b4-fcad5f516669
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: [(1S,3R,15S,18S,19R,20R,21S,22S,23R,24R,25R,26S)-23,25-diacetyloxy-19,20,22,26-tetrahydroxy-21-(hydroxymethyl)-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-15-yl] furan-3-carboxylate
• SMILES (Canonical): CC(=O)OC1C2C(C34C(C(C(C(C3(C1O)CO)O)O)OC(=O)C(CCC5=C(C=CC=N5)C(=O)OCC2(O4)C)(C)OC(=O)C6=COC=C6)(C)O)OC(=O)C
• SMILES (Isomeric): CC(=O)O[C@@H]1[C@@H]2[C@H]([C@]34[C@@]([C@H]([C@@H]([C@@H]([C@]3([C@@H]1O)CO)O)O)OC(=O)[C@@](CCC5=C(C=CC=N5)C(=O)OC[C@@]2(O4)C)(C)OC(=O)C6=COC=C6)(C)O)OC(=O)C
• InChI: InChI=1S/C35H41NO17/c1-16(38)49-23-21-26(50-17(2)39)35-33(5,46)27(22(40)24(41)34(35,14-37)25(23)42)51-30(45)31(3,52-28(43)18-9-12-47-13-18)10-8-20-19(7-6-11-36-20)29(44)48-15-32(21,4)53-35/h6-7,9,11-13,21-27,37,40-42,46H,8,10,14-15H2,1-5H3/t21-,22-,23-,24+,25-,26-,27+,31+,32+,33+,34+,35+/m1/s1
• InChI Key: HGMLQEJTURHNRT-XYFWFBGBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₁NO₁₇
• Molecular Weight: 747.70 g/mol
• Exact Mass: 747.23744884 g/mol
• Topological Polar Surface Area (TPSA): 268.00 Ų
• XlogP: -0.90

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.66%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	97.62%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.58%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.44%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.16%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	94.66%	91.49%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	93.66%	81.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.23%	89.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	92.83%	93.10%
CHEMBL204	P00734	Thrombin	92.73%	96.01%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.23%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.03%	97.25%
CHEMBL230	P35354	Cyclooxygenase-2	91.33%	89.63%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.92%	99.23%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	90.02%	98.75%
CHEMBL2039	P27338	Monoamine oxidase B	89.90%	92.51%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.59%	91.07%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.21%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.93%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.51%	96.77%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.55%	82.69%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	85.18%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.13%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.13%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.12%	94.80%
CHEMBL2535	P11166	Glucose transporter	81.97%	98.75%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.83%	96.90%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	81.11%	96.47%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	80.94%	96.39%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.11%	92.62%

Plants that contains it

• Tripterygium wilfordii

Cross-Links

• PubChem: 122177283
• LOTUS: LTS0165236
• wikiData: Q105027846