1-[(3S,5S,8S,9R,10R,13R,14R,17S)-5,8,14,17-tetrahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl (E)-2-methylbut-2-enoate

Details

• Internal ID: 7e430801-ce61-411b-a4cb-5f125f87fb7e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 1-[(3S,5S,8S,9R,10R,13R,14R,17S)-5,8,14,17-tetrahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl (E)-2-methylbut-2-enoate
• InChI: InChI=1S/C56H82O18/c1-12-31(2)50(59)70-35(6)54(61)24-25-56(63)52(54,8)42(72-43(57)19-18-36-16-14-13-15-17-36)29-41-51(7)21-20-37(30-53(51,60)22-23-55(41,56)62)71-44-27-39(65-10)48(33(4)68-44)74-46-28-40(66-11)49(34(5)69-46)73-45-26-38(64-9)47(58)32(3)67-45/h12-19,22-23,32-35,37-42,44-49,58,60-63H,20-21,24-30H2,1-11H3/b19-18+,31-12+/t32-,33-,34-,35?,37+,38-,39+,40+,41-,42?,44+,45+,46+,47-,48-,49-,51-,52-,53-,54-,55+,56-/m1/s1
• InChI Key: JEUZNYJMYNWDAP-IOIBMHTBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₈₂O₁₈
• Molecular Weight: 1043.20 g/mol
• Exact Mass: 1042.55011576 g/mol
• Topological Polar Surface Area (TPSA): 237.00 Ų
• XlogP: 4.40

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	99.17%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.97%	96.09%
CHEMBL4302	P08183	P-glycoprotein 1	96.47%	92.98%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.14%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.46%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.42%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.49%	89.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.75%	93.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	91.62%	91.07%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.35%	97.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.30%	94.62%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	90.94%	89.44%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.67%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.29%	100.00%
CHEMBL2581	P07339	Cathepsin D	89.14%	98.95%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	88.87%	94.08%
CHEMBL226	P30542	Adenosine A1 receptor	87.96%	95.93%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.91%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.47%	99.23%
CHEMBL5028	O14672	ADAM10	87.36%	97.50%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	86.41%	83.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	86.05%	94.23%
CHEMBL221	P23219	Cyclooxygenase-1	85.66%	90.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.43%	95.50%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.55%	93.99%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.34%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.75%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.92%	92.62%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.88%	93.56%

Plants that contains it

• Jasminanthes mucronata

Cross-Links

• PubChem: 102445781
• LOTUS: LTS0096571
• wikiData: Q105126438