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

Details

• Internal ID: 79236777-f90f-4bd4-82dc-1ea3d67cbcb9
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives
• IUPAC Name: [(3S,5S,6R,8S,9R,10S,13R,14R,17R)-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4(CC(C3C2)OC(=O)C)O)O)C6=COC(=O)C=C6)C)C)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@]4(C[C@H]([C@H]3C2)OC(=O)C)O)O)C6=COC(=O)C=C6)C)C)O)O)O
• InChI: InChI=1S/C32H46O11/c1-16-25(35)26(36)27(37)28(41-16)43-19-7-10-29(3)21(13-19)22(42-17(2)33)14-31(38)23(29)9-11-30(4)20(8-12-32(30,31)39)18-5-6-24(34)40-15-18/h5-6,15-16,19-23,25-28,35-39H,7-14H2,1-4H3/t16-,19-,20+,21+,22+,23+,25-,26+,27-,28-,29-,30+,31-,32+/m0/s1
• InChI Key: PKVXBEIZHOIXQK-VGKWMKFWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₆O₁₁
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.30401228 g/mol
• Topological Polar Surface Area (TPSA): 172.00 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.12%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.35%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.32%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.78%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.19%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.18%	97.09%
CHEMBL2581	P07339	Cathepsin D	90.91%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.26%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.84%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.74%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.34%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.12%	94.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.79%	97.36%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.24%	97.33%
CHEMBL4208	P20618	Proteasome component C5	82.94%	90.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.95%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.54%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.03%	99.23%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.58%	100.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.39%	95.71%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.08%	89.67%

Plants that contains it

• Drimia maritima

Cross-Links

• PubChem: 101986484
• LOTUS: LTS0118108
• wikiData: Q105210704