3-[(3S,5S,8R,9S,10S,11R,17R)-3-[(2S,4S,5S,6R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-10-methyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Details

• Internal ID: b238b6a6-613a-48a4-a1c2-8173c63404b1
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 3-[(3S,5S,8R,9S,10S,11R,17R)-3-[(2S,4S,5S,6R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-10-methyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2COC(C(C2O)O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5C(C(=O)C7=C6CCC7C8=CC(=O)OC8)O)C)C)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@H](C4)CC[C@@H]6[C@@H]5[C@H](C(=O)C7=C6CC[C@@H]7C8=CC(=O)OC8)O)C)C)O)O)O
• InChI: InChI=1S/C39H56O16/c1-15-29(42)33(46)35(48)38(52-15)54-24-14-50-37(34(47)30(24)43)55-36-16(2)51-26(12-23(36)40)53-19-8-9-39(3)18(11-19)4-5-22-21-7-6-20(17-10-25(41)49-13-17)27(21)31(44)32(45)28(22)39/h10,15-16,18-20,22-24,26,28-30,32-38,40,42-43,45-48H,4-9,11-14H2,1-3H3/t15-,16+,18-,19-,20+,22-,23-,24+,26+,28+,29-,30-,32+,33+,34+,35+,36+,37-,38-,39-/m0/s1
• InChI Key: LOKXEMLNIMMRPH-HVOZMELHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₅₆O₁₆
• Molecular Weight: 780.90 g/mol
• Exact Mass: 780.35683569 g/mol
• Topological Polar Surface Area (TPSA): 240.00 Ų
• XlogP: -1.00

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	99.22%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.03%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.12%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.72%	96.77%
CHEMBL3038469	P24941	CDK2/Cyclin A	94.37%	91.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.91%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.11%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.22%	99.23%
CHEMBL2581	P07339	Cathepsin D	90.13%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.79%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.05%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.95%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.74%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.42%	96.09%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	86.56%	97.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.98%	95.89%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	84.91%	91.83%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.16%	90.71%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.76%	93.10%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.94%	96.21%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.29%	97.36%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.04%	85.14%
CHEMBL3714531	Q6P988	Palmitoleoyl-protein carboxylesterase NOTUM	81.35%	97.14%

Plants that contains it

• Ornithogalum nutans

Cross-Links

• PubChem: 163195112
• LOTUS: LTS0073271
• wikiData: Q105154777