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

Details

• Internal ID: 50e6e5c7-37cd-4779-9c0d-0c5655c04f65
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [17-acetyl-8,14-dihydroxy-3-[4-hydroxy-5-[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-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
• SMILES (Canonical): CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5C(OC(CC5O)OC6CCC7(C8CC(C9(C(CCC9(C8(CC=C7C6)O)O)C(=O)C)C)OC(=O)C)C)C)C)C)C)OC)O
• SMILES (Isomeric): CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5C(OC(CC5O)OC6CCC7(C8CC(C9(C(CCC9(C8(CC=C7C6)O)O)C(=O)C)C)OC(=O)C)C)C)C)C)C)OC)O
• InChI: InChI=1S/C57H92O21/c1-27(58)36-16-19-57(63)55(36,9)43(73-33(7)59)26-42-54(8)17-15-35(20-34(54)14-18-56(42,57)62)74-44-21-37(60)50(29(3)69-44)75-46-23-39(65-11)52(30(4)70-46)77-48-25-41(67-13)53(32(6)72-48)78-47-24-40(66-12)51(31(5)71-47)76-45-22-38(64-10)49(61)28(2)68-45/h14,28-32,35-53,60-63H,15-26H2,1-13H3
• InChI Key: GJHXVQHRCVXALH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₉₂O₂₁
• Molecular Weight: 1113.30 g/mol
• Exact Mass: 1112.61310994 g/mol
• Topological Polar Surface Area (TPSA): 254.00 Ų
• XlogP: 2.50

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.64%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.34%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.42%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.21%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.05%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.45%	92.94%
CHEMBL2581	P07339	Cathepsin D	89.16%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.81%	91.07%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.53%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.80%	86.33%
CHEMBL5028	O14672	ADAM10	85.66%	97.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.53%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.12%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.89%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.63%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	81.99%	92.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.61%	89.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.35%	92.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.29%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	81.24%	91.19%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.39%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.26%	97.25%

Plants that contains it

• Asclepias incarnata

Cross-Links

• PubChem: 85287311
• LOTUS: LTS0057307
• wikiData: Q105009401