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

Details

• Internal ID: 985299d9-450e-44cd-b342-b6b2a892fb77
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (1R,2S,3'S,4R,4'S,5'S,6S,7S,8R,9R,12S,13R,14R,16R)-14-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3',16-dihydroxy-5',7,9,13-tetramethyl-4'-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3-one
• InChI: InChI=1S/C44H68O19/c1-15-13-57-44(38(55)35(15)61-39-33(53)31(51)27(47)17(3)58-39)16(2)25-36(63-44)30(50)26-21-8-7-19-11-20(45)12-24(43(19,6)22(21)9-10-42(25,26)5)60-41-37(29(49)23(46)14-56-41)62-40-34(54)32(52)28(48)18(4)59-40/h7,15-18,20-29,31-41,45-49,51-55H,8-14H2,1-6H3/t15-,16-,17+,18-,20+,21+,22-,23-,24+,25-,26+,27-,28-,29-,31+,32+,33+,34+,35-,36+,37+,38-,39-,40-,41-,42+,43-,44-/m0/s1
• InChI Key: YGEUDYSKVZIHQB-TYXYEUGMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₆₈O₁₉
• Molecular Weight: 901.00 g/mol
• Exact Mass: 900.43547994 g/mol
• Topological Polar Surface Area (TPSA): 293.00 Ų
• XlogP: -1.80

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	98.68%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.50%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.06%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	96.21%	95.93%
CHEMBL2581	P07339	Cathepsin D	95.83%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.66%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.85%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	92.50%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.30%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.24%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.65%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.20%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.50%	94.00%
CHEMBL221	P23219	Cyclooxygenase-1	87.48%	90.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.07%	97.14%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.11%	97.36%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.74%	93.04%
CHEMBL325	Q13547	Histone deacetylase 1	85.53%	95.92%
CHEMBL3401	O75469	Pregnane X receptor	85.49%	94.73%
CHEMBL1871	P10275	Androgen Receptor	83.92%	96.43%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.24%	92.62%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.19%	90.08%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.61%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.05%	95.89%

Plants that contains it

• Ornithogalum thyrsoides

Cross-Links

• PubChem: 101394576
• LOTUS: LTS0081652
• wikiData: Q105348049