Yuexiandajisu E

Details

• Internal ID: 57a664aa-f6cf-40a2-b00e-961a282486a8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: (4aR,6aR,7R,10aS,11R,11aR,11bR)-6a,7,11-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one
• SMILES (Canonical): CC1=C2C(C(C3C4(CCCC(C4CCC3(C2O)O)(C)C)C)O)OC1=O
• SMILES (Isomeric): CC1=C2[C@@H]([C@@H]([C@H]3[C@@]4(CCCC([C@H]4CC[C@@]3([C@@H]2O)O)(C)C)C)O)OC1=O
• InChI: InChI=1S/C20H30O5/c1-10-12-14(25-17(10)23)13(21)15-19(4)8-5-7-18(2,3)11(19)6-9-20(15,24)16(12)22/h11,13-16,21-22,24H,5-9H2,1-4H3/t11-,13+,14+,15+,16-,19-,20-/m1/s1
• InChI Key: BEVHDQRDCPDJKW-YRJLCNQLSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₅
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.20932405 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 1.90

Synonyms

• 866556-16-3
• (4Ar,6aR,7R,10aS,11R,11aR,11bR)-6a,7,11-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one
• CHEMBL3746044
• HY-N10839
• FS-8047
• CS-0637045

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.49%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.87%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.64%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.51%	96.38%
CHEMBL1937	Q92769	Histone deacetylase 2	88.39%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.97%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.64%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.51%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.43%	97.09%
CHEMBL2581	P07339	Cathepsin D	84.61%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.53%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.21%	93.03%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.99%	97.14%
CHEMBL204	P00734	Thrombin	81.54%	96.01%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.25%	93.04%

Plants that contains it

• Euphorbia ebracteolata

Cross-Links

• PubChem: 102004594
• LOTUS: LTS0103008
• wikiData: Q104933608