1-[9-[3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,13-dihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-3-yl]ethanone

Details

• Internal ID: 0b90d300-627d-44f8-9f2e-1502e448a57f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 1-[9-[3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,13-dihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-3-yl]ethanone
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(COC(C2O)OC3CCC4(C(C3(C)C)CCC5(C4CC(C6C5(CC(C7C6(CCC7(C)C(=O)C)C)O)C)O)C)C)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(COC(C2O)OC3CCC4(C(C3(C)C)CCC5(C4CC(C6C5(CC(C7C6(CCC7(C)C(=O)C)C)O)C)O)C)C)O)O)O)O
• InChI: InChI=1S/C41H68O12/c1-19-27(46)28(47)29(48)35(51-19)53-31-23(45)18-50-34(30(31)49)52-26-11-12-38(6)24(36(26,3)4)10-13-40(8)25(38)16-21(43)33-39(7)15-14-37(5,20(2)42)32(39)22(44)17-41(33,40)9/h19,21-35,43-49H,10-18H2,1-9H3
• InChI Key: MANGRJWRZAVDAV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₈O₁₂
• Molecular Weight: 753.00 g/mol
• Exact Mass: 752.47107760 g/mol
• Topological Polar Surface Area (TPSA): 196.00 Ų
• XlogP: 2.90

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.00%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.86%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.81%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.73%	86.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.64%	82.69%
CHEMBL204	P00734	Thrombin	86.68%	96.01%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.43%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.28%	100.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.12%	95.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.37%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.11%	92.94%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.72%	97.14%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.69%	97.36%
CHEMBL5255	O00206	Toll-like receptor 4	82.49%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	82.03%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.92%	94.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.82%	91.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.74%	94.45%
CHEMBL5028	O14672	ADAM10	80.61%	97.50%
CHEMBL259	P32245	Melanocortin receptor 4	80.50%	95.38%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.15%	91.07%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.06%	95.50%

Plants that contains it

• Glinus oppositifolius

Cross-Links

• PubChem: 162901370
• LOTUS: LTS0096720
• wikiData: Q105160434