[17-(1-Acetyloxyethyl)-3-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate

Details

• Internal ID: 29d9a6dc-2561-4383-aa4e-b1518bce097d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [17-(1-acetyloxyethyl)-3-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5CCC6(C7CC(C8(C(CCC8(C7(CC=C6C5)O)O)(C(C)OC(=O)C)O)C)OC(=O)C9=CC=CC=C9)C)C)C)C)O)OC)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5CCC6(C7CC(C8(C(CCC8(C7(CC=C6C5)O)O)(C(C)OC(=O)C)O)C)OC(=O)C9=CC=CC=C9)C)C)C)C)O)OC)O
• InChI: InChI=1S/C58H88O21/c1-29-46(60)51(69-12)47(61)53(73-29)79-50-32(4)72-45(27-40(50)68-11)78-49-31(3)71-44(26-39(49)67-10)77-48-30(2)70-43(25-38(48)66-9)75-37-19-20-54(7)36(24-37)18-21-57(64)41(54)28-42(76-52(62)35-16-14-13-15-17-35)55(8)56(63,22-23-58(55,57)65)33(5)74-34(6)59/h13-18,29-33,37-51,53,60-61,63-65H,19-28H2,1-12H3
• InChI Key: HBZQTDKRTCFXSV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₈₈O₂₁
• Molecular Weight: 1121.30 g/mol
• Exact Mass: 1120.58180981 g/mol
• Topological Polar Surface Area (TPSA): 265.00 Ų
• XlogP: 3.20

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	97.90%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.24%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.48%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.26%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.29%	89.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	92.29%	94.08%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	92.07%	83.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.58%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.21%	85.14%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.59%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.34%	95.56%
CHEMBL5028	O14672	ADAM10	89.21%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.92%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.71%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	86.97%	91.49%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	86.53%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.52%	91.07%
CHEMBL226	P30542	Adenosine A1 receptor	85.89%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.15%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.05%	96.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.96%	94.62%
CHEMBL340	P08684	Cytochrome P450 3A4	83.45%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.38%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.34%	95.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.99%	95.71%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	81.40%	91.43%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.01%	92.62%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.00%	94.23%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	80.80%	91.65%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.29%	97.09%

Plants that contains it

• Araujia sericifera

Cross-Links

• PubChem: 85320566
• LOTUS: LTS0103203
• wikiData: Q105025557