[(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S)-4,5-dihydroxy-2-[(1S,2S,3'R,4S,4'S,6S,7S,8R,9S,12S,13R,14R,16R)-3',4',16-trihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate

Details

• Internal ID: 6b39a9e5-8ece-4368-a958-dacf39f510fb
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S)-4,5-dihydroxy-2-[(1S,2S,3'R,4S,4'S,6S,7S,8R,9S,12S,13R,14R,16R)-3',4',16-trihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)C)OC(=O)C)O)O)C)C)OC18C(C(C(=C)CO8)O)O
• 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([C@@H](C[C@@H](C5)O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)OC(=O)C)O)O)C)C)O[C@]18[C@@H]([C@H](C(=C)CO8)O)O
• InChI: InChI=1S/C40H60O15/c1-16-14-50-40(35(48)29(16)44)17(2)28-26(55-40)13-24-22-8-7-20-11-21(42)12-27(39(20,6)23(22)9-10-38(24,28)5)53-37-34(30(45)25(43)15-49-37)54-36-32(47)31(46)33(18(3)51-36)52-19(4)41/h7,17-18,21-37,42-48H,1,8-15H2,2-6H3/t17-,18-,21+,22+,23-,24-,25-,26-,27+,28-,29-,30-,31-,32+,33-,34+,35+,36-,37-,38-,39-,40-/m0/s1
• InChI Key: TVRSJBQDPYIKKM-PQPSYTSZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₀O₁₅
• Molecular Weight: 780.90 g/mol
• Exact Mass: 780.39322120 g/mol
• Topological Polar Surface Area (TPSA): 223.00 Ų
• XlogP: -0.10

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	98.36%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.84%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	94.52%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.17%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.91%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.33%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.72%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.50%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.24%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	86.99%	91.19%
CHEMBL204	P00734	Thrombin	85.52%	96.01%
CHEMBL1871	P10275	Androgen Receptor	85.02%	96.43%
CHEMBL5028	O14672	ADAM10	84.86%	97.50%
CHEMBL2581	P07339	Cathepsin D	84.70%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	84.67%	94.73%
CHEMBL332	P03956	Matrix metalloproteinase-1	84.66%	94.50%
CHEMBL5255	O00206	Toll-like receptor 4	84.47%	92.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.99%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.04%	94.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.29%	97.28%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.84%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	80.97%	90.17%

Plants that contains it

• Dracaena draco

Cross-Links

• PubChem: 163019396
• LOTUS: LTS0127696
• wikiData: Q105265524