Celerioside A

Details

• Internal ID: 5788ed77-a365-471f-82b2-a947fc1b2650
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (1S,4R,6R,7S,10S)-10-hydroxy-7-methyl-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-12-oxatricyclo[5.3.2.01,6]dodecan-11-one
• SMILES (Canonical): CC12CCC(C3(C1CC(CC3)C(C)(C)OC4C(C(C(C(O4)CO)O)O)O)C(=O)O2)O
• SMILES (Isomeric): C[C@]12CC[C@@H]([C@]3([C@H]1C[C@@H](CC3)C(C)(C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)O2)O
• InChI: InChI=1S/C21H34O9/c1-19(2,29-17-16(26)15(25)14(24)11(9-22)28-17)10-4-7-21-12(8-10)20(3,30-18(21)27)6-5-13(21)23/h10-17,22-26H,4-9H2,1-3H3/t10-,11-,12+,13+,14-,15+,16-,17+,20+,21+/m1/s1
• InChI Key: ZJKAPNQKNPVKFU-HDTGJPFJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₄O₉
• Molecular Weight: 430.50 g/mol
• Exact Mass: 430.22028266 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: -0.50

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.39%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.21%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	95.86%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.73%	97.09%
CHEMBL1871	P10275	Androgen Receptor	92.48%	96.43%
CHEMBL2581	P07339	Cathepsin D	91.90%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.23%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.88%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.44%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.20%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.87%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	85.86%	97.79%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.48%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.38%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	83.04%	94.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.03%	97.14%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.95%	85.14%
CHEMBL5255	O00206	Toll-like receptor 4	80.89%	92.50%

Plants that contains it

• Apium graveolens

Cross-Links

• PubChem: 101265704
• NPASS: NPC136365
• LOTUS: LTS0221442
• wikiData: Q105377948