1-[(3S,8R,9S,10R,13R,14S,15R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

Details

• Internal ID: e39be117-6397-466b-93d1-be5fe3205e99
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 1-[(3S,8R,9S,10R,13R,14S,15R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
• SMILES (Canonical): CC(=O)C1CC(C2(C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)O
• SMILES (Isomeric): CC(=O)[C@H]1C[C@H]([C@]2([C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)O
• InChI: InChI=1S/C33H52O14/c1-14(36)19-11-22(37)33(43)18-5-4-15-10-16(6-8-31(15,2)17(18)7-9-32(19,33)3)44-30-28(26(41)24(39)21(13-35)46-30)47-29-27(42)25(40)23(38)20(12-34)45-29/h4,16-30,34-35,37-43H,5-13H2,1-3H3/t16-,17-,18+,19+,20+,21+,22+,23+,24+,25-,26-,27+,28+,29-,30+,31-,32+,33+/m0/s1
• InChI Key: PPESKNYCDXXCJU-ORCOZFOISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₂O₁₄
• Molecular Weight: 672.80 g/mol
• Exact Mass: 672.33570633 g/mol
• Topological Polar Surface Area (TPSA): 236.00 Ų
• XlogP: -1.50

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	98.81%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.10%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.34%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.64%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.12%	97.09%
CHEMBL2581	P07339	Cathepsin D	88.40%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.75%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.67%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.57%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	85.39%	95.93%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.66%	89.05%
CHEMBL5255	O00206	Toll-like receptor 4	84.17%	92.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.99%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.31%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.68%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	82.68%	94.75%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.33%	94.33%
CHEMBL5028	O14672	ADAM10	82.04%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.36%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	80.89%	91.19%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.38%	97.50%

Plants that contains it

• Azadirachta indica
• Vincetoxicum forrestii

Cross-Links

• PubChem: 21574531
• LOTUS: LTS0111251
• wikiData: Q105216673