2-[6-[6-[6-[6-[6-[[12,14-Dihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 66de0682-27b8-4822-9a3f-e237c43b538f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 2-[6-[6-[6-[6-[6-[[12,14-dihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(CC(O1)OC2CCC3(C4CC(C5(C(CCC5(C4CC=C3C2)O)C(C)O)C)O)C)OC)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1C(C(C(C(O1)CO)O)O)O)OC)OC)OC)OC
• SMILES (Isomeric): CC1C(C(CC(O1)OC2CCC3(C4CC(C5(C(CCC5(C4CC=C3C2)O)C(C)O)C)O)C)OC)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1C(C(C(C(O1)CO)O)O)O)OC)OC)OC)OC
• InChI: InChI=1S/C62H104O24/c1-28(64)36-17-19-62(69)37-15-14-34-20-35(16-18-60(34,7)38(37)21-45(65)61(36,62)8)80-46-22-39(70-9)54(29(2)75-46)82-47-23-40(71-10)55(30(3)76-47)83-48-24-41(72-11)56(31(4)77-48)84-49-25-42(73-12)57(32(5)78-49)85-50-26-43(74-13)58(33(6)79-50)86-59-53(68)52(67)51(66)44(27-63)81-59/h14,28-33,35-59,63-69H,15-27H2,1-13H3
• InChI Key: LBKJTEZODYQPBU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₁₀₄O₂₄
• Molecular Weight: 1233.50 g/mol
• Exact Mass: 1232.69175418 g/mol
• Topological Polar Surface Area (TPSA): 299.00 Ų
• XlogP: 2.30

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	98.66%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.53%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.57%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.80%	85.14%
CHEMBL226	P30542	Adenosine A1 receptor	95.08%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.07%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.67%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.62%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.45%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.92%	95.89%
CHEMBL2581	P07339	Cathepsin D	89.93%	98.95%
CHEMBL4072	P07858	Cathepsin B	87.04%	93.67%
CHEMBL2996	Q05655	Protein kinase C delta	86.00%	97.79%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	85.71%	94.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.04%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.68%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.54%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.07%	92.62%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	81.63%	92.78%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.57%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.51%	93.56%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.72%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.51%	92.86%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.31%	97.33%

Plants that contains it

• Adonis amurensis

Cross-Links

• PubChem: 75076780
• LOTUS: LTS0070406
• wikiData: Q105149387