Smardaesidin A, (rel)-

Details

• Internal ID: ec90a0b3-411e-49a4-b30f-4a0479a0466c
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (1S,2R,4S,9R,10S,13R,14S,15S)-2,10-dihydroxy-14-(hydroxymethyl)-5,5,13-trimethyl-16-oxapentacyclo[7.6.2.01,10.04,9.013,15]heptadecane-3,17-dione
• SMILES (Canonical): CC1(CCCC23C1C(=O)C(C4(C2(CCC5(C4C5CO)C)O)OC3=O)O)C
• SMILES (Isomeric): C[C@]12CC[C@@]3([C@@]45CCCC([C@@H]4C(=O)[C@@H]([C@]3([C@H]1[C@@H]2CO)OC5=O)O)(C)C)O
• InChI: InChI=1S/C20H28O6/c1-16(2)5-4-6-18-13(16)11(22)14(23)20(26-15(18)24)12-10(9-21)17(12,3)7-8-19(18,20)25/h10,12-14,21,23,25H,4-9H2,1-3H3/t10-,12-,13-,14-,17+,18-,19-,20-/m0/s1
• InChI Key: GKARPIJLSMMCSR-ZSPSABHSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₆
• Molecular Weight: 364.40 g/mol
• Exact Mass: 364.18858861 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 0.80

Synonyms

• Smardaesidin A
• CHEBI:69487
• Q27137825

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	98.58%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.78%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.78%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.88%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.15%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.92%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.61%	89.00%
CHEMBL5555	O00767	Acyl-CoA desaturase	83.32%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.22%	91.07%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.28%	93.99%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.74%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	81.29%	94.75%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.51%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.32%	100.00%

Plants that contains it

• Ceratodon purpureus

Cross-Links

• PubChem: 56599461
• LOTUS: LTS0233352
• wikiData: Q27137825