[17-acetyl-3-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate

Details

• Internal ID: 2c47e0d3-b028-4061-bc31-8862dda4457a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [17-acetyl-3-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5CCC6(C7CC(C8(C(CCC8(C7(CC=C6C5)O)O)C(=O)C)C)OC(=O)C=CC9=CC=CC=C9)C)C)C)C)O)OC)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5CCC6(C7CC(C8(C(CCC8(C7(CC=C6C5)O)O)C(=O)C)C)OC(=O)C=CC9=CC=CC=C9)C)C)C)C)O)OC)O
• InChI: InChI=1S/C58H86O19/c1-30(59)38-21-24-58(64)56(38,7)43(74-44(60)18-17-35-15-13-12-14-16-35)29-42-55(6)22-20-37(25-36(55)19-23-57(42,58)63)73-45-26-39(65-8)50(32(3)69-45)75-46-27-40(66-9)51(33(4)70-46)76-47-28-41(67-10)52(34(5)71-47)77-54-49(62)53(68-11)48(61)31(2)72-54/h12-19,31-34,37-43,45-54,61-64H,20-29H2,1-11H3
• InChI Key: HJNZDAJLZVYELM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₈₆O₁₉
• Molecular Weight: 1087.30 g/mol
• Exact Mass: 1086.57633051 g/mol
• Topological Polar Surface Area (TPSA): 235.00 Ų
• XlogP: 3.80

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	98.99%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.70%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.88%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.09%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.96%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.21%	96.00%
CHEMBL2581	P07339	Cathepsin D	92.55%	98.95%
CHEMBL5028	O14672	ADAM10	91.94%	97.50%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.67%	94.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	90.00%	94.08%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.17%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.00%	100.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	84.89%	83.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.27%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.77%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.36%	99.23%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.56%	97.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.34%	91.07%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	82.32%	94.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.16%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.09%	100.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.21%	100.00%

Plants that contains it

• Araujia sericifera
• Asclepias tuberosa

Cross-Links

• PubChem: 73120603
• LOTUS: LTS0137716
• wikiData: Q105029356