(1S,2S,4S,7S,8S,9R,10S,13S,14R,15R,17R)-17-hydroxy-8,10,14-trimethyl-7-(2-methylprop-1-enyl)-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-6-one

Details

• Internal ID: 3af59a4a-e145-4d60-840e-ac148a5b6f00
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (1S,2S,4S,7S,8S,9R,10S,13S,14R,15R,17R)-17-hydroxy-8,10,14-trimethyl-7-(2-methylprop-1-enyl)-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-6-one
• SMILES (Canonical): CC1C(C(=O)OC2C1C3(CCC4C(C3C2)CC=C5C4(C(CC(C5)O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)C)C=C(C)C
• SMILES (Isomeric): C[C@@H]1[C@H](C(=O)O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC=C5[C@@]4([C@@H](C[C@@H](C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)C=C(C)C
• InChI: InChI=1S/C39H60O14/c1-16(2)10-21-17(3)28-24(50-35(21)48)13-23-20-7-6-18-11-19(41)12-27(39(18,5)22(20)8-9-38(23,28)4)53-37-34(47)32(45)30(43)26(52-37)15-49-36-33(46)31(44)29(42)25(14-40)51-36/h6,10,17,19-34,36-37,40-47H,7-9,11-15H2,1-5H3/t17-,19-,20-,21-,22+,23+,24+,25-,26-,27-,28+,29-,30-,31+,32+,33-,34-,36-,37+,38+,39+/m1/s1
• InChI Key: MCJKWFRMUSTUPL-ZNYBUBEXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₀O₁₄
• Molecular Weight: 752.90 g/mol
• Exact Mass: 752.39830658 g/mol
• Topological Polar Surface Area (TPSA): 225.00 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	97.41%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.30%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.86%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.44%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.98%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.82%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.77%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.04%	85.14%
CHEMBL5255	O00206	Toll-like receptor 4	89.43%	92.50%
CHEMBL1871	P10275	Androgen Receptor	89.16%	96.43%
CHEMBL226	P30542	Adenosine A1 receptor	88.54%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.17%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.17%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.58%	93.04%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.45%	96.61%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.09%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.91%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	81.13%	94.75%
CHEMBL3401	O75469	Pregnane X receptor	80.61%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.24%	99.17%

Plants that contains it

• Ornithogalum saundersiae

Cross-Links

• PubChem: 11147054
• LOTUS: LTS0153612
• wikiData: Q105161240