(3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,7S,8R,9S,12S,13R,16S)-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-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-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

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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	feaa4655-b949-44b5-93bc-8b062bd557e4
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name	(3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,7S,8R,9S,12S,13R,16S)-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-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-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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)C)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)OC
SMILES (Isomeric)	C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)OC7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)OC1(CC[C@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC
InChI	InChI=1S/C52H86O22/c1-21(20-66-46-40(61)39(60)36(57)31(18-53)70-46)10-15-52(65-7)22(2)33-30(74-52)17-29-27-9-8-25-16-26(11-13-50(25,5)28(27)12-14-51(29,33)6)69-49-45(73-48-42(63)38(59)35(56)24(4)68-48)43(64)44(32(19-54)71-49)72-47-41(62)37(58)34(55)23(3)67-47/h8,21-24,26-49,53-64H,9-20H2,1-7H3/t21-,22-,23-,24-,26-,27+,28-,29-,30-,31+,32+,33-,34-,35-,36+,37+,38+,39-,40+,41+,42+,43-,44+,45+,46+,47?,48-,49+,50-,51-,52?/m0/s1
InChI Key	HSSJYSJXBOCKQM-URRDQBMBSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₅₂H₈₆O₂₂
Molecular Weight	1063.20 g/mol
Exact Mass	1062.56107437 g/mol
Topological Polar Surface Area (TPSA)	335.00 Å²
XlogP	-0.70

Synonyms

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There are no found synonyms.

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	99.06%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.70%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.74%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.35%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.83%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.75%	94.45%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	91.16%	89.05%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.98%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.33%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.35%	95.89%
CHEMBL2581	P07339	Cathepsin D	89.00%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.81%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.68%	89.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.61%	96.61%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	87.06%	94.08%
CHEMBL3401	O75469	Pregnane X receptor	86.92%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.33%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	85.07%	94.75%
CHEMBL237	P41145	Kappa opioid receptor	84.81%	98.10%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	83.52%	98.46%
CHEMBL2094135	Q96BI3	Gamma-secretase	83.23%	98.05%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.00%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.40%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.15%	94.00%
CHEMBL1871	P10275	Androgen Receptor	81.27%	96.43%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.19%	92.86%
CHEMBL4581	P52732	Kinesin-like protein 1	80.69%	93.18%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.67%	97.29%

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.

Asparagus cochinchinensis

Polygonatum zanlanscianense

Smilax menispermoidea

Solanum rostratum

Trachycarpus fortunei