[6-[5-Hydroxy-6-[[17-hydroxy-17-[1-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-10,13-dimethyl-1,2,3,4,5,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate

Details

• Internal ID: f75233da-3e45-4397-83ee-06326b451c45
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [6-[5-hydroxy-6-[[17-hydroxy-17-[1-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-10,13-dimethyl-1,2,3,4,5,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate
• SMILES (Canonical): CC1C(C(CC(O1)OC(C)C2(CCC3C2(CCC4C3C=CC5C4(CCC(C5)OC6C(C(C(C(O6)C)OC7CC(C(C(O7)C)OC(=O)C)OC)OC)O)C)C)O)OC)OC8C(C(C(C(O8)CO)O)O)O
• SMILES (Isomeric): CC1C(C(CC(O1)OC(C)C2(CCC3C2(CCC4C3C=CC5C4(CCC(C5)OC6C(C(C(C(O6)C)OC7CC(C(C(O7)C)OC(=O)C)OC)OC)O)C)C)O)OC)OC8C(C(C(C(O8)CO)O)O)O
• InChI: InChI=1S/C50H82O19/c1-23-42(65-27(5)52)33(58-8)21-37(62-23)68-44-25(3)63-47(41(56)45(44)60-10)66-29-13-16-48(6)28(19-29)11-12-30-31(48)14-17-49(7)32(30)15-18-50(49,57)26(4)64-36-20-34(59-9)43(24(2)61-36)69-46-40(55)39(54)38(53)35(22-51)67-46/h11-12,23-26,28-47,51,53-57H,13-22H2,1-10H3
• InChI Key: UABRXSXRZFUBLU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₈₂O₁₉
• Molecular Weight: 987.20 g/mol
• Exact Mass: 986.54503038 g/mol
• Topological Polar Surface Area (TPSA): 249.00 Ų
• XlogP: 2.40

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	99.17%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.91%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.52%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.24%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.48%	85.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.64%	95.89%
CHEMBL2581	P07339	Cathepsin D	90.20%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.39%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.32%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	88.26%	91.19%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	87.03%	94.97%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.67%	89.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	86.65%	94.23%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.85%	94.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.28%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.34%	92.62%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.95%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.72%	95.89%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	83.27%	95.58%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.22%	96.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.14%	96.77%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.71%	95.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.40%	96.21%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.39%	96.47%
CHEMBL5028	O14672	ADAM10	82.37%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.75%	94.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.62%	97.14%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.53%	95.71%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.45%	91.24%

Plants that contains it

• Trachelospermum asiaticum

Cross-Links

• PubChem: 14236716
• LOTUS: LTS0086099
• wikiData: Q105268591