2-[4,5-Dihydroxy-6-(hydroxymethyl)-2-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: c459ab01-5f71-4052-8eb2-72103251f4d2
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)OC
• SMILES (Isomeric): CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)OC
• InChI: InChI=1S/C46H76O18/c1-20(19-58-41-38(55)36(53)33(50)29(17-47)61-41)9-14-46(57-6)21(2)31-28(64-46)16-27-25-8-7-23-15-24(10-12-44(23,4)26(25)11-13-45(27,31)5)60-43-40(37(54)34(51)30(18-48)62-43)63-42-39(56)35(52)32(49)22(3)59-42/h7,20-22,24-43,47-56H,8-19H2,1-6H3
• InChI Key: MNJMFMOAMCOUES-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₆O₁₈
• Molecular Weight: 917.10 g/mol
• Exact Mass: 916.50316557 g/mol
• Topological Polar Surface Area (TPSA): 276.00 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	99.01%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.67%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.66%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.35%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.16%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.83%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.98%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.45%	97.25%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	90.12%	94.08%
CHEMBL2581	P07339	Cathepsin D	89.00%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.84%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.81%	93.56%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	88.33%	89.05%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.14%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	85.99%	94.73%
CHEMBL2094135	Q96BI3	Gamma-secretase	85.77%	98.05%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.36%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.33%	86.33%
CHEMBL237	P41145	Kappa opioid receptor	84.94%	98.10%
CHEMBL1937	Q92769	Histone deacetylase 2	84.10%	94.75%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	83.90%	98.46%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.92%	100.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	82.81%	94.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.40%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.70%	92.86%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.27%	94.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.11%	100.00%
CHEMBL4581	P52732	Kinesin-like protein 1	80.48%	93.18%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.30%	86.00%

Plants that contains it

• Cardiocrinum cordatum
• Lilium candidum
• Maianthemum atropurpureum
• Phoenix dactylifera
• Rhapis humilis

Cross-Links

• PubChem: 74429158
• LOTUS: LTS0107644
• wikiData: Q105168411