[12-acetyloxy-8,14-dihydroxy-17-(1-hydroxyethyl)-3-[5-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate

Details

• Internal ID: 9a720cd6-0af5-49f5-ac3d-ef9d609591d1
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [12-acetyloxy-8,14-dihydroxy-17-(1-hydroxyethyl)-3-[5-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
• SMILES (Canonical): CC1C(C(CC(O1)OC2CCC3(C4C(C(C5(C(CCC5(C4(CC=C3C2)O)O)C(C)O)C)OC(=O)C)OC(=O)C)C)OC)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC)O)OC)OC
• SMILES (Isomeric): CC1C(C(CC(O1)OC2CCC3(C4C(C(C5(C(CCC5(C4(CC=C3C2)O)O)C(C)O)C)OC(=O)C)OC(=O)C)C)OC)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC)O)OC)OC
• InChI: InChI=1S/C59H96O26/c1-25(61)34-16-19-59(69)57(34,9)53(79-31(7)63)51(78-30(6)62)52-56(8)17-15-33(20-32(56)14-18-58(52,59)68)80-39-21-35(70-10)46(26(2)74-39)82-40-22-36(71-11)47(27(3)75-40)83-41-23-37(72-12)48(28(4)76-41)84-55-45(67)50(73-13)49(29(5)77-55)85-54-44(66)43(65)42(64)38(24-60)81-54/h14,25-29,33-55,60-61,64-69H,15-24H2,1-13H3
• InChI Key: XHCADIREVNEQEV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₉₆O₂₆
• Molecular Weight: 1221.40 g/mol
• Exact Mass: 1220.61898316 g/mol
• Topological Polar Surface Area (TPSA): 344.00 Ų
• XlogP: 0.00

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	99.52%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.71%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.07%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.89%	97.25%
CHEMBL2581	P07339	Cathepsin D	97.78%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	92.88%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.18%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.90%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.10%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.88%	96.00%
CHEMBL2996	Q05655	Protein kinase C delta	87.86%	97.79%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.96%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.93%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.33%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.21%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.91%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.75%	96.47%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.39%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.20%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	83.10%	92.50%
CHEMBL5028	O14672	ADAM10	82.96%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.93%	92.62%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	82.64%	92.78%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.52%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.98%	95.71%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.72%	89.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.16%	97.14%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.05%	100.00%

Plants that contains it

• Hoya carnosa

Cross-Links

• PubChem: 85203705
• LOTUS: LTS0051944
• wikiData: Q105328008