[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-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-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-hydroxybenzoate

Details

• Internal ID: 7fccb55e-8198-4fbd-bfdc-fab36518cbf1
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-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-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-hydroxybenzoate
• 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)O)C)OC(=O)C9=CC=CC=C9O)C)C)C)C)O)OC)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4[C@H](O[C@H](C[C@@H]4OC)O[C@H]5CC[C@@]6([C@H]7C[C@H]([C@@]8([C@@](CC[C@@]8([C@@]7(CC=C6C5)O)O)(C(=O)C)O)C)OC(=O)C9=CC=CC=C9O)C)C)C)C)O)OC)O
• InChI: InChI=1S/C56H84O21/c1-27-44(59)49(68-11)45(60)51(72-27)77-48-30(4)71-43(25-38(48)67-10)76-47-29(3)70-42(24-37(47)66-9)75-46-28(2)69-41(23-36(46)65-8)73-33-17-18-52(6)32(22-33)16-19-55(63)39(52)26-40(74-50(61)34-14-12-13-15-35(34)58)53(7)54(62,31(5)57)20-21-56(53,55)64/h12-16,27-30,33,36-49,51,58-60,62-64H,17-26H2,1-11H3/t27-,28-,29-,30-,33+,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46-,47-,48-,49+,51+,52+,53-,54-,55+,56-/m1/s1
• InChI Key: WYKQROHHPVHQJF-LZLBOVLDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₈₄O₂₁
• Molecular Weight: 1093.30 g/mol
• Exact Mass: 1092.55050968 g/mol
• Topological Polar Surface Area (TPSA): 276.00 Ų
• XlogP: 2.80

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	98.87%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.49%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.40%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.44%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.59%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.03%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.41%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.34%	89.00%
CHEMBL1914	P06276	Butyrylcholinesterase	89.11%	95.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.41%	91.07%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.79%	95.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.69%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.07%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.57%	97.14%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	86.40%	83.00%
CHEMBL5028	O14672	ADAM10	84.63%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.02%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	83.52%	91.19%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.11%	97.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.50%	94.62%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.01%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.40%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.36%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.79%	85.14%

Plants that contains it

• Araujia sericifera

Cross-Links

• PubChem: 11018621
• LOTUS: LTS0051107
• wikiData: Q105322355