1-[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone

Details

• Internal ID: 52197d7c-b3d6-4b64-a782-c4ed5175012a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 1-[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone
• SMILES (Canonical): CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C6CCC7(C(CCC7(C6CC=C5C4)O)C(=O)COC)C)C)C)C)OC)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@H](C[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]4CC[C@@]5([C@H]6CC[C@@]7([C@H](CC[C@@]7([C@@H]6CC=C5C4)O)C(=O)COC)C)C)C)C)OC)O
• InChI: InChI=1S/C43H70O13/c1-23-38(45)32(48-7)19-36(51-23)55-40-25(3)53-37(21-34(40)50-9)56-39-24(2)52-35(20-33(39)49-8)54-27-12-15-41(4)26(18-27)10-11-29-28(41)13-16-42(5)30(31(44)22-47-6)14-17-43(29,42)46/h10,23-25,27-30,32-40,45-46H,11-22H2,1-9H3/t23-,24-,25-,27+,28+,29-,30-,32-,33+,34+,35+,36+,37+,38-,39-,40-,41+,42-,43+/m1/s1
• InChI Key: HFIBVOYIXLHYEQ-ROEHETEKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₇₀O₁₃
• Molecular Weight: 795.00 g/mol
• Exact Mass: 794.48164228 g/mol
• Topological Polar Surface Area (TPSA): 150.00 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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.73%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.72%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.48%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.34%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.05%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.41%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.82%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.64%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.46%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.45%	89.00%
CHEMBL2581	P07339	Cathepsin D	86.05%	98.95%
CHEMBL255	P29275	Adenosine A2b receptor	85.82%	98.59%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.45%	91.07%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.47%	94.00%
CHEMBL226	P30542	Adenosine A1 receptor	83.96%	95.93%
CHEMBL5028	O14672	ADAM10	82.25%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.10%	94.33%
CHEMBL5255	O00206	Toll-like receptor 4	81.89%	92.50%
CHEMBL4208	P20618	Proteasome component C5	81.40%	90.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.89%	89.05%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.86%	97.14%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.61%	97.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.04%	92.62%

Plants that contains it

• Periploca sepium

Cross-Links

• PubChem: 163041165
• LOTUS: LTS0100822
• wikiData: Q105027349