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

Details

• Internal ID: a6a29699-ecf2-4eee-aaba-8b05454e3531
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (8S,9S,10R,13S,14S,16S,17R)-16-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-17-[(2S,6S)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• SMILES (Canonical): CC(CCC(=O)C(C)C1C(CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)O)CO
• SMILES (Isomeric): C[C@@H](CCC(=O)[C@@H](C)[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)CO
• InChI: InChI=1S/C39H62O14/c1-18(15-40)5-8-25(44)19(2)29-26(14-24-22-7-6-20-13-21(43)9-11-38(20,3)23(22)10-12-39(24,29)4)50-37-34(49)35(31(46)28(17-42)52-37)53-36-33(48)32(47)30(45)27(16-41)51-36/h13,18-19,22-24,26-37,40-42,45-49H,5-12,14-17H2,1-4H3/t18-,19+,22+,23-,24-,26-,27+,28+,29-,30+,31-,32-,33+,34+,35-,36-,37+,38-,39-/m0/s1
• InChI Key: KACXZLOYLVJNFR-AHNNMNMQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₂O₁₄
• Molecular Weight: 754.90 g/mol
• Exact Mass: 754.41395665 g/mol
• Topological Polar Surface Area (TPSA): 233.00 Ų
• XlogP: 0.80

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	98.67%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.38%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	96.58%	100.00%
CHEMBL1871	P10275	Androgen Receptor	94.69%	96.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.54%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.22%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.24%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	91.37%	95.93%
CHEMBL2581	P07339	Cathepsin D	89.57%	98.95%
CHEMBL4581	P52732	Kinesin-like protein 1	88.51%	93.18%
CHEMBL5255	O00206	Toll-like receptor 4	88.06%	92.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.19%	95.89%
CHEMBL220	P22303	Acetylcholinesterase	86.92%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	86.32%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.69%	89.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.99%	97.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.08%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.84%	95.89%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	83.81%	92.78%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.79%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.72%	94.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.30%	96.00%
CHEMBL237	P41145	Kappa opioid receptor	81.61%	98.10%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.60%	97.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.38%	90.71%
CHEMBL5028	O14672	ADAM10	81.18%	97.50%
CHEMBL221	P23219	Cyclooxygenase-1	81.01%	90.17%

Plants that contains it

• Tribulus cistoides

Cross-Links

• PubChem: 163029859
• LOTUS: LTS0224687
• wikiData: Q105137801