1-[8,14,17-Trihydroxy-3-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl 3-methylbutanoate

Details

• Internal ID: 9c9ad959-8411-4013-8c48-c1af1e5bdf35
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 1-[8,14,17-trihydroxy-3-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl 3-methylbutanoate
• SMILES (Canonical): CC1C(C(CC(O1)OC2C(OC(CC2O)OC3CCC4(C5CC(C6(C(CCC6(C5(CC=C4C3)O)O)(C(C)OC(=O)CC(C)C)O)C)OC(=O)C=CC7=CC=CC=C7)C)C)OC)O
• SMILES (Isomeric): CC1C(C(CC(O1)OC2C(OC(CC2O)OC3CCC4(C5CC(C6(C(CCC6(C5(CC=C4C3)O)O)(C(C)OC(=O)CC(C)C)O)C)OC(=O)C=CC7=CC=CC=C7)C)C)OC)O
• InChI: InChI=1S/C48H70O14/c1-27(2)22-39(51)59-30(5)46(53)20-21-48(55)45(46,7)37(61-38(50)15-14-31-12-10-9-11-13-31)26-36-44(6)18-17-33(23-32(44)16-19-47(36,48)54)60-40-24-34(49)43(29(4)58-40)62-41-25-35(56-8)42(52)28(3)57-41/h9-16,27-30,33-37,40-43,49,52-55H,17-26H2,1-8H3
• InChI Key: ADMBNTBVGLWGFH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₀O₁₄
• Molecular Weight: 871.10 g/mol
• Exact Mass: 870.47655690 g/mol
• Topological Polar Surface Area (TPSA): 200.00 Ų
• XlogP: 4.50

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	98.87%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.57%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.43%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.28%	96.00%
CHEMBL226	P30542	Adenosine A1 receptor	96.16%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.75%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.86%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.47%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.77%	85.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	93.08%	91.07%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.58%	97.09%
CHEMBL5028	O14672	ADAM10	91.38%	97.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.99%	96.47%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.81%	95.50%
CHEMBL221	P23219	Cyclooxygenase-1	90.42%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.03%	100.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	89.16%	94.08%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.33%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.75%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.15%	92.62%
CHEMBL4040	P28482	MAP kinase ERK2	84.14%	83.82%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.54%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.46%	95.89%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	82.79%	95.00%
CHEMBL4302	P08183	P-glycoprotein 1	82.05%	92.98%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.75%	93.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.66%	97.33%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.63%	94.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.62%	93.56%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.60%	89.67%

Plants that contains it

• Cynanchum wilfordii

Cross-Links

• PubChem: 162890956
• LOTUS: LTS0225541
• wikiData: Q104909674