(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(1R,2S,4S,5'S,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: c74cb7b1-fb88-4ad6-a475-d999291b6a6a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(1R,2S,4S,5'S,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C5CCC6(C(C5CC=C4C3)CC7C6(C(C8(O7)CCC(CO8)CO)C)O)C)C)CO)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)C[C@H]7[C@@]6([C@@H]([C@]8(O7)CC[C@H](CO8)CO)C)O)C)C)CO)O)O)O
• InChI: InChI=1S/C39H62O14/c1-18-28(42)29(43)31(45)34(49-18)52-33-26(16-41)51-35(32(46)30(33)44)50-22-8-10-36(3)21(13-22)5-6-23-24(36)9-11-37(4)25(23)14-27-39(37,47)19(2)38(53-27)12-7-20(15-40)17-48-38/h5,18-20,22-35,40-47H,6-17H2,1-4H3/t18-,19+,20-,22-,23+,24-,25-,26+,27-,28-,29+,30+,31+,32+,33+,34-,35+,36-,37-,38+,39+/m0/s1
• InChI Key: ZKERPGLUVQRWAW-MBEIMUFLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₂O₁₄
• Molecular Weight: 754.90 g/mol
• Exact Mass: 754.41395665 g/mol
• Topological Polar Surface Area (TPSA): 217.00 Ų
• XlogP: 0.00

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	98.40%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.97%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	96.87%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.56%	97.25%
CHEMBL1951	P21397	Monoamine oxidase A	95.47%	91.49%
CHEMBL1914	P06276	Butyrylcholinesterase	94.33%	95.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.88%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.71%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	91.33%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.40%	86.33%
CHEMBL2581	P07339	Cathepsin D	89.23%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.76%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.63%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.42%	95.89%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	86.62%	94.23%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.65%	96.61%
CHEMBL2243	O00519	Anandamide amidohydrolase	84.68%	97.53%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.59%	91.71%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.51%	94.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.29%	94.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.68%	94.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.14%	93.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.13%	92.62%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.05%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.75%	95.56%

Plants that contains it

• Smilax menispermoidea

Cross-Links

• PubChem: 101677504
• LOTUS: LTS0061582
• wikiData: Q105378405