[17-acetyl-11-acetyloxy-8,14-dihydroxy-3-[5-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-methylbutanoate

Details

• Internal ID: 39d85d87-fc9b-466f-80ea-5db9ab2b4d7d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [17-acetyl-11-acetyloxy-8,14-dihydroxy-3-[5-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-methylbutanoate
• SMILES (Canonical): CC1C(C(CC(O1)OC2CCC3(C4C(C(C5(C(CCC5(C4(CC=C3C2)O)O)C(=O)C)C)OC(=O)CC(C)C)OC(=O)C)C)OC)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC)O)OC)OC
• SMILES (Isomeric): CC1C(C(CC(O1)OC2CCC3(C4C(C(C5(C(CCC5(C4(CC=C3C2)O)O)C(=O)C)C)OC(=O)CC(C)C)OC(=O)C)C)OC)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC)O)OC)OC
• InChI: InChI=1S/C62H100O26/c1-27(2)21-41(66)84-56-54(81-33(8)65)55-59(9)18-16-35(22-34(59)15-19-61(55,71)62(72)20-17-36(28(3)64)60(56,62)10)82-42-23-37(73-11)49(29(4)77-42)85-43-24-38(74-12)50(30(5)78-43)86-44-25-39(75-13)51(31(6)79-44)87-58-48(70)53(76-14)52(32(7)80-58)88-57-47(69)46(68)45(67)40(26-63)83-57/h15,27,29-32,35-40,42-58,63,67-72H,16-26H2,1-14H3
• InChI Key: WMPXJFANSKCLAW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₁₀₀O₂₆
• Molecular Weight: 1261.40 g/mol
• Exact Mass: 1260.65028329 g/mol
• Topological Polar Surface Area (TPSA): 341.00 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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.43%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.49%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.26%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	95.15%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.13%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.07%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.15%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.92%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.84%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	90.36%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.69%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.15%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.14%	96.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.56%	96.47%
CHEMBL5255	O00206	Toll-like receptor 4	86.44%	92.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.76%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.12%	94.00%
CHEMBL5028	O14672	ADAM10	85.00%	97.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.73%	95.71%
CHEMBL1937	Q92769	Histone deacetylase 2	84.55%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.50%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.66%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.50%	100.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.11%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.10%	89.50%
CHEMBL340	P08684	Cytochrome P450 3A4	80.92%	91.19%

Plants that contains it

• Hoya carnosa

Cross-Links

• PubChem: 85176124
• LOTUS: LTS0084900
• wikiData: Q105308762