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

Details

• Internal ID: 5f2c0715-f31d-4aa8-b8e0-ea35b93da700
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives
• IUPAC Name: [(3S,8S,9R,10R,13R,14R,16S,17R)-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
• SMILES (Canonical): CC(=O)OC1CC2(C(C1C3=COC(=O)C=C3)(CCC4C2(CCC5=CC(CCC45C)OC6C(C(C(C(O6)CO)O)O)O)O)C)O
• SMILES (Isomeric): CC(=O)O[C@H]1C[C@]2([C@@]([C@H]1C3=COC(=O)C=C3)(CC[C@H]4[C@]2(CCC5=C[C@H](CC[C@]45C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)O
• InChI: InChI=1S/C32H44O12/c1-16(34)42-20-13-32(40)30(3,24(20)17-4-5-23(35)41-15-17)10-8-22-29(2)9-7-19(12-18(29)6-11-31(22,32)39)43-28-27(38)26(37)25(36)21(14-33)44-28/h4-5,12,15,19-22,24-28,33,36-40H,6-11,13-14H2,1-3H3/t19-,20-,21+,22+,24-,25+,26-,27+,28+,29-,30+,31-,32+/m0/s1
• InChI Key: IEIPZMSLLOZXOG-OZQFNMKHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₄O₁₂
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.28327683 g/mol
• Topological Polar Surface Area (TPSA): 192.00 Ų
• XlogP: -0.30

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	98.95%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.62%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.14%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.96%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.13%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.09%	86.33%
CHEMBL220	P22303	Acetylcholinesterase	90.95%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.24%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.45%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.32%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.25%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.11%	94.45%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	85.63%	89.67%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.45%	91.24%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.35%	90.08%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.56%	91.07%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.25%	97.25%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.25%	97.33%
CHEMBL1937	Q92769	Histone deacetylase 2	80.99%	94.75%
CHEMBL5255	O00206	Toll-like receptor 4	80.83%	92.50%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.31%	97.28%
CHEMBL5028	O14672	ADAM10	80.22%	97.50%
CHEMBL259	P32245	Melanocortin receptor 4	80.04%	95.38%

Plants that contains it

• Drimia maritima

Cross-Links

• PubChem: 101985992
• LOTUS: LTS0081475
• wikiData: Q105111794