7,9,13-Trimethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,15,16-triol

Details

• Internal ID: bd85c82b-ce4d-459c-a285-f81770a05255
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 7,9,13-trimethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,15,16-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC=C5C4(C(C(C(C5)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)OC1(CCC(=C)COC7C(C(C(C(O7)CO)O)O)O)O
• SMILES (Isomeric): CC1C2C(CC3C2(CCC4C3CC=C5C4(C(C(C(C5)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)OC1(CCC(=C)COC7C(C(C(C(O7)CO)O)O)O)O
• InChI: InChI=1S/C39H62O16/c1-16(15-51-35-32(48)30(46)28(44)24(13-40)52-35)7-10-39(50)17(2)26-23(55-39)12-21-19-6-5-18-11-22(42)27(43)34(38(18,4)20(19)8-9-37(21,26)3)54-36-33(49)31(47)29(45)25(14-41)53-36/h5,17,19-36,40-50H,1,6-15H2,2-4H3
• InChI Key: ZWOSDUMMCKFQCW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₂O₁₆
• Molecular Weight: 786.90 g/mol
• Exact Mass: 786.40378589 g/mol
• Topological Polar Surface Area (TPSA): 269.00 Ų
• XlogP: -0.50

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	98.59%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.21%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.61%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.15%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.15%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.26%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.03%	97.25%
CHEMBL220	P22303	Acetylcholinesterase	90.42%	94.45%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.57%	96.21%
CHEMBL226	P30542	Adenosine A1 receptor	89.30%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	89.10%	90.17%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	88.47%	89.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.82%	94.45%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.63%	91.24%
CHEMBL2996	Q05655	Protein kinase C delta	85.53%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.83%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.43%	97.33%
CHEMBL5255	O00206	Toll-like receptor 4	84.00%	92.50%
CHEMBL2581	P07339	Cathepsin D	83.84%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.40%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.69%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.35%	89.00%
CHEMBL1871	P10275	Androgen Receptor	82.30%	96.43%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	82.29%	95.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.91%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	80.71%	94.73%

Plants that contains it

• Maianthemum atropurpureum

Cross-Links

• PubChem: 73123376
• LOTUS: LTS0075522
• wikiData: Q105385084