(1R,2S,4S,8S,9S,12S,13R,16S,18S)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-19-one

Details

• Internal ID: a2efdae8-515a-47e9-ba75-0e8f157da696
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (1R,2S,4S,8S,9S,12S,13R,16S,18S)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-19-one
• SMILES (Canonical): CC1=C(OC2C1C3(CCC4C(C3C2)CC(=O)C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)C)C)CCC(C)COC8C(C(C(C(O8)CO)O)O)O
• SMILES (Isomeric): CC1=C(O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC(=O)[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@H]([C@@H]([C@@H](CO7)O)O)O)O)O)O)C)C)CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
• InChI: InChI=1S/C44H70O18/c1-18(15-56-41-38(54)35(51)33(49)29(14-45)61-41)5-6-27-19(2)31-28(60-27)13-23-21-12-25(46)24-11-20(7-9-43(24,3)22(21)8-10-44(23,31)4)59-42-39(55)36(52)34(50)30(62-42)17-58-40-37(53)32(48)26(47)16-57-40/h18,20-24,26,28-42,45,47-55H,5-17H2,1-4H3/t18-,20-,21+,22-,23-,24+,26+,28-,29+,30+,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42+,43+,44-/m0/s1
• InChI Key: ZKCRBHUUXPULDX-IFUUNOEKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₇₀O₁₈
• Molecular Weight: 887.00 g/mol
• Exact Mass: 886.45621538 g/mol
• Topological Polar Surface Area (TPSA): 284.00 Ų
• XlogP: -1.20

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.85%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.90%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.67%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.26%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	93.26%	95.93%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.91%	96.47%
CHEMBL1937	Q92769	Histone deacetylase 2	91.16%	94.75%
CHEMBL220	P22303	Acetylcholinesterase	91.07%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	90.92%	97.79%
CHEMBL2581	P07339	Cathepsin D	90.28%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.07%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.78%	96.61%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	89.69%	96.37%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.17%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.15%	89.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.87%	96.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.54%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.65%	95.89%
CHEMBL4581	P52732	Kinesin-like protein 1	87.34%	93.18%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.09%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.02%	96.77%
CHEMBL5255	O00206	Toll-like receptor 4	87.02%	92.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.25%	93.04%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.71%	96.90%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.48%	92.62%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.53%	92.86%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.33%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.27%	94.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	83.72%	92.32%
CHEMBL237	P41145	Kappa opioid receptor	83.49%	98.10%
CHEMBL325	Q13547	Histone deacetylase 1	83.48%	95.92%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.51%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.14%	97.14%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.01%	89.34%
CHEMBL204	P00734	Thrombin	81.89%	96.01%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.78%	90.71%
CHEMBL1871	P10275	Androgen Receptor	81.60%	96.43%
CHEMBL5028	O14672	ADAM10	81.51%	97.50%
CHEMBL2514	O95665	Neurotensin receptor 2	80.47%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.37%	93.00%

Plants that contains it

• Allium chinense

Cross-Links

• PubChem: 162897655
• LOTUS: LTS0135964
• wikiData: Q105378371