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

Details

• Internal ID: fd1b9650-23dd-4838-87f8-549a4c06a33f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [8,14,17-trihydroxy-17-(1-hydroxyethyl)-3-[4-hydroxy-5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate
• SMILES (Canonical): CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4O)OC5CCC6(C7CC(C8(C(CCC8(C7(CC=C6C5)O)O)(C(C)O)O)C)OC(=O)C9=CC=CC=C9)C)C)C)C)OC)O
• SMILES (Isomeric): CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4O)OC5CCC6(C7CC(C8(C(CCC8(C7(CC=C6C5)O)O)(C(C)O)O)C)OC(=O)C9=CC=CC=C9)C)C)C)C)OC)O
• InChI: InChI=1S/C55H84O19/c1-28-46(58)37(63-8)24-43(66-28)73-48-31(4)69-45(26-39(48)65-10)74-49-30(3)68-44(25-38(49)64-9)72-47-29(2)67-42(23-36(47)57)70-35-17-18-51(6)34(22-35)16-19-54(61)40(51)27-41(71-50(59)33-14-12-11-13-15-33)52(7)53(60,32(5)56)20-21-55(52,54)62/h11-16,28-32,35-49,56-58,60-62H,17-27H2,1-10H3
• InChI Key: SQJXSGAFKJUKQM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₈₄O₁₉
• Molecular Weight: 1049.20 g/mol
• Exact Mass: 1048.56068045 g/mol
• Topological Polar Surface Area (TPSA): 249.00 Ų
• XlogP: 3.00

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.96%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.26%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	96.74%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.66%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.02%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.71%	85.14%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.19%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.50%	99.23%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.49%	96.47%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	91.44%	91.07%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	90.66%	83.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	90.61%	94.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.11%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.72%	89.00%
CHEMBL5028	O14672	ADAM10	89.41%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.31%	97.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.18%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.98%	95.89%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	86.87%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.44%	100.00%
CHEMBL4302	P08183	P-glycoprotein 1	85.90%	92.98%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.95%	100.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	84.19%	94.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.67%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.13%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.39%	96.00%
CHEMBL2535	P11166	Glucose transporter	81.00%	98.75%
CHEMBL226	P30542	Adenosine A1 receptor	80.60%	95.93%

Plants that contains it

• Asclepias curassavica

Cross-Links

• PubChem: 162930851
• LOTUS: LTS0019987
• wikiData: Q105258016