CID 150711

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	b05d8792-6be0-4677-9ff1-cb5b97186dec
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name	2-[4-hydroxy-6-(hydroxymethyl)-2-[[6-hydroxy-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]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)	CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O
SMILES (Isomeric)	CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O
InChI	InChI=1S/C51H84O23/c1-20(19-66-45-39(61)37(59)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-40(62)36(58)33(55)22(3)67-46)42(64)43(31(18-54)71-48)72-47-41(63)38(60)35(57)30(17-53)70-47/h6,20-22,24-48,52-65H,7-19H2,1-5H3
InChI Key	RPYHJEFMMXMMHG-UHFFFAOYSA-N
Popularity	2 references in papers

Physical and Chemical Properties

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Molecular Formula	C₅₁H₈₄O₂₃
Molecular Weight	1065.20 g/mol
Exact Mass	1064.54033892 g/mol
Topological Polar Surface Area (TPSA)	366.00 Å²
XlogP	-1.80

Synonyms

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55639-71-9

2-[4-Hydroxy-6-(hydroxymethyl)-2-[[6-hydroxy-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]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

DTXSID90932705

(3beta)-26-(beta-D-Glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl-O-6-deoxy-alphANLG -L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-4))-beta-D-glucopyranoside

26-O-beta-D-Glucopyranosyl-3beta,22,26-trihydroxyfurost-5-ene 3-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-4)-beta-D-glucopyranoside

beta-D-Glucopyranoside, (3beta)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-4))-

beta-D-Glucopyranoside, (3beta,25R)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-4)-

3-{[6-Deoxyhexopyranosyl-(1->2)-[hexopyranosyl-(1->4)]hexopyranosyl]oxy}-22-hydroxyfurost-5-en-27-yl hexopyranoside

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	98.74%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.63%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	98.10%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.46%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.63%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.67%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	91.44%	89.05%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.41%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.26%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.85%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.37%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.29%	95.89%
CHEMBL2581	P07339	Cathepsin D	89.25%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.34%	96.61%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.91%	92.86%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.48%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	85.79%	94.75%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.34%	97.29%
CHEMBL2094135	Q96BI3	Gamma-secretase	84.90%	98.05%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	84.58%	98.46%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.16%	94.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.86%	100.00%
CHEMBL242	Q92731	Estrogen receptor beta	82.10%	98.35%
CHEMBL2996	Q05655	Protein kinase C delta	81.98%	97.79%
CHEMBL1914	P06276	Butyrylcholinesterase	81.92%	95.00%
CHEMBL2360	P00492	Hypoxanthine-guanine phosphoribosyltransferase	81.91%	87.38%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.78%	100.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.48%	91.71%
CHEMBL3401	O75469	Pregnane X receptor	80.93%	94.73%
CHEMBL4581	P52732	Kinesin-like protein 1	80.77%	93.18%
CHEMBL5255	O00206	Toll-like receptor 4	80.27%	92.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Allium nutans

Balanites aegyptiaca

Dioscorea deltoidea

Dioscorea sinoparviflora

Lilium hansonii

Ophiopogon planiscapus

Trigonella foenum-graecum