20S,21-Epoxyresibufogenin

Details

• Internal ID: f8ee197c-69fe-4b98-94a7-2fe7e9aa7acd
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives
• IUPAC Name: (1S,6S)-6-[(1R,2S,4R,6S,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]-2,7-dioxabicyclo[4.1.0]hept-4-en-3-one
• SMILES (Canonical): CC12CCC(CC1CCC3C2CCC4(C35C(O5)CC4C67C=CC(=O)OC6O7)C)O
• SMILES (Isomeric): C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4[C@@]67C=CC(=O)O[C@@H]6O7)C)O
• InChI: InChI=1S/C24H32O5/c1-21-8-5-14(25)11-13(21)3-4-16-15(21)6-9-22(2)17(12-18-24(16,22)28-18)23-10-7-19(26)27-20(23)29-23/h7,10,13-18,20,25H,3-6,8-9,11-12H2,1-2H3/t13-,14+,15+,16-,17+,18-,20-,21+,22-,23+,24-/m1/s1
• InChI Key: JZDMFDWKCWMAMI-FVRXVPJRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₂O₅
• Molecular Weight: 400.50 g/mol
• Exact Mass: 400.22497412 g/mol
• Topological Polar Surface Area (TPSA): 71.60 Ų
• XlogP: 3.50

Synonyms

• 20S,21-Epoxyresibufogenin
• CHEMBL485810
• (20S)-20,21-Epoxyresibufogenin

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
CHEMBL1994	P08235	Mineralocorticoid receptor	91.93%	100.00%
CHEMBL1871	P10275	Androgen Receptor	90.30%	96.43%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.02%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.71%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.42%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.92%	96.09%
CHEMBL204	P00734	Thrombin	87.90%	96.01%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.81%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.47%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.78%	94.45%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	85.76%	94.23%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.20%	93.04%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.11%	97.09%
CHEMBL2179	P04062	Beta-glucocerebrosidase	83.99%	85.31%
CHEMBL1937	Q92769	Histone deacetylase 2	83.85%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.76%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.40%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.13%	86.33%

Plants that contains it

• Aruncus dioicus
• Buxus sempervirens
• Dysoxylum lenticellatum
• Hesperocyparis macrocarpa
• Isocoma veneta
• Kochia trichophylla
• Leuzea carthamoides
• Petchia madagascariensis
• Piper kadsura
• Potentilla multifida
• Psephellus trinervius
• Saururus cernuus
• Seriphidium oranense
• Strychnos fendleri
• Vicia villosa
• Vitex megapotamica

Cross-Links

• PubChem: 10453620
• NPASS: NPC113425
• ChEMBL: CHEMBL485810