(8S,9R,13R,14S,16R,17R)-3,16-dihydroxy-4,9,13,14-tetramethyl-17-[(E,2R,3S)-2,3,6-trihydroxy-6-methylhept-4-en-2-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one

Details

• Internal ID: af824314-63ea-4e10-8f02-10cfe286920c
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (8S,9R,13R,14S,16R,17R)-3,16-dihydroxy-4,9,13,14-tetramethyl-17-[(E,2R,3S)-2,3,6-trihydroxy-6-methylhept-4-en-2-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one
• InChI: InChI=1S/C41H62O17/c1-17-18-8-9-24-38(4)13-20(43)34(41(7,54)25(44)10-11-37(2,3)53)39(38,5)14-26(45)40(24,6)19(18)12-21(27(17)46)56-36-33(52)31(50)29(48)23(58-36)16-55-35-32(51)30(49)28(47)22(15-42)57-35/h10-12,20,22-25,28-36,42-44,46-54H,8-9,13-16H2,1-7H3/b11-10+/t20-,22-,23-,24+,25+,28-,29-,30+,31+,32-,33-,34+,35-,36-,38+,39-,40+,41+/m1/s1
• InChI Key: ZVSBALVVWVDLLO-QZJGPXDYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₂O₁₇
• Molecular Weight: 826.90 g/mol
• Exact Mass: 826.39870051 g/mol
• Topological Polar Surface Area (TPSA): 297.00 Ų
• XlogP: -1.00

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	99.81%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.47%	85.14%
CHEMBL220	P22303	Acetylcholinesterase	96.12%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.73%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.59%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.93%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.55%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.70%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.16%	89.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	92.15%	96.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.55%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.51%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.72%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.49%	100.00%
CHEMBL4581	P52732	Kinesin-like protein 1	89.48%	93.18%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.06%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.73%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	86.63%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.77%	99.17%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	85.03%	96.39%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	85.02%	82.38%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.72%	91.07%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.53%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.31%	94.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.82%	92.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.63%	96.95%
CHEMBL1871	P10275	Androgen Receptor	82.51%	96.43%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	80.86%	92.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.68%	93.56%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	80.66%	98.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.50%	89.62%

Plants that contains it

• Fevillea trilobata

Cross-Links

• PubChem: 101675402
• LOTUS: LTS0113541
• wikiData: Q104403173