[(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-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-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate

Details

• Internal ID: 346e8159-8166-4d47-a9e2-f7fc4d4228e1
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-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-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1CC2C(CC=C3C2(CCC(C3)OC4CC(C(C(O4)C)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)O)OC)OC)OC)C)C8(C1(C(CC8)C(=O)C)C)O
• SMILES (Isomeric): C/C=C(\C)/C(=O)O[C@@H]1C[C@H]2[C@@H](CC=C3[C@@]2(CC[C@@H](C3)O[C@H]4C[C@@H]([C@@H]([C@H](O4)C)O[C@H]5C[C@@H]([C@@H]([C@H](O5)C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O)O)OC)OC)OC)C)[C@@]8([C@]1([C@H](CC8)C(=O)C)C)O
• InChI: InChI=1S/C53H84O17/c1-13-26(2)50(57)67-41-21-36-35(53(58)19-17-34(27(3)54)52(41,53)9)15-14-32-20-33(16-18-51(32,36)8)66-43-23-38(59-10)48(29(5)63-43)69-45-25-40(61-12)49(31(7)65-45)70-44-24-39(60-11)47(30(6)64-44)68-42-22-37(55)46(56)28(4)62-42/h13-14,28-31,33-49,55-56,58H,15-25H2,1-12H3/b26-13+/t28-,29-,30-,31-,33+,34-,35-,36+,37+,38+,39-,40+,41-,42+,43+,44+,45+,46-,47-,48-,49-,51+,52+,53+/m1/s1
• InChI Key: STYXDAUMGNQYJZ-YFWDTMHFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₄O₁₇
• Molecular Weight: 993.20 g/mol
• Exact Mass: 992.57085121 g/mol
• Topological Polar Surface Area (TPSA): 206.00 Ų
• XlogP: 4.40

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	98.25%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.12%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.10%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.84%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.75%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.57%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.44%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.72%	97.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.48%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.99%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	86.47%	91.19%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.35%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.48%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.77%	95.89%
CHEMBL2581	P07339	Cathepsin D	83.83%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.40%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.53%	99.23%
CHEMBL5028	O14672	ADAM10	82.41%	97.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.17%	89.50%
CHEMBL1937	Q92769	Histone deacetylase 2	80.96%	94.75%
CHEMBL226	P30542	Adenosine A1 receptor	80.90%	95.93%
CHEMBL5255	O00206	Toll-like receptor 4	80.52%	92.50%

Plants that contains it

• Hoodia gordonii
• Polyspora chrysandra

Cross-Links

• PubChem: 101471016
• LOTUS: LTS0146321
• wikiData: Q105260696