[(2R,3R,4R,5R,6S)-2-[[(3S,8S,9S,10R,11S,13S,14S,16S,17R)-3,11-dihydroxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate

Details

• Internal ID: cfec3889-abf9-4df4-9201-02d6d1c49db0
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(2R,3R,4R,5R,6S)-2-[[(3S,8S,9S,10R,11S,13S,14S,16S,17R)-3,11-dihydroxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CC3C4CC=C5CC(CCC5(C4C(CC3(C2C(C)C(CCC(C)C)O)C)O)C)O)OC(=O)C)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4[C@H](C[C@@]3([C@H]2[C@H](C)[C@H](CCC(C)C)O)C)O)C)O)OC(=O)C)O)O
• InChI: InChI=1S/C35H58O9/c1-17(2)8-11-25(38)18(3)28-27(44-33-32(43-20(5)36)31(41)30(40)19(4)42-33)15-24-23-10-9-21-14-22(37)12-13-34(21,6)29(23)26(39)16-35(24,28)7/h9,17-19,22-33,37-41H,8,10-16H2,1-7H3/t18-,19+,22+,23+,24+,25+,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+/m1/s1
• InChI Key: XMGAPTWNBJWGGJ-SUCLZTGISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₈O₉
• Molecular Weight: 622.80 g/mol
• Exact Mass: 622.40808342 g/mol
• Topological Polar Surface Area (TPSA): 146.00 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	99.69%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.39%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.44%	95.93%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.21%	85.14%
CHEMBL2581	P07339	Cathepsin D	96.62%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	95.51%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.33%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.84%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.24%	100.00%
CHEMBL255	P29275	Adenosine A2b receptor	91.98%	98.59%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.84%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.28%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.19%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	89.02%	94.73%
CHEMBL2996	Q05655	Protein kinase C delta	88.80%	97.79%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.79%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.15%	93.56%
CHEMBL2094135	Q96BI3	Gamma-secretase	86.38%	98.05%
CHEMBL221	P23219	Cyclooxygenase-1	86.14%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.51%	95.89%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.53%	89.50%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.38%	89.05%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	83.34%	89.67%
CHEMBL4073	P09237	Matrix metalloproteinase 7	82.87%	97.56%
CHEMBL332	P03956	Matrix metalloproteinase-1	82.17%	94.50%
CHEMBL340	P08684	Cytochrome P450 3A4	81.29%	91.19%
CHEMBL5255	O00206	Toll-like receptor 4	80.67%	92.50%
CHEMBL5028	O14672	ADAM10	80.53%	97.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.51%	94.08%

Plants that contains it

• Ornithogalum saundersiae

Cross-Links

• PubChem: 10416455
• LOTUS: LTS0184910
• wikiData: Q105330758