Caudatoside

Details

• Internal ID: 7c38426d-67a1-4d99-ae5c-7fc08c04db75
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: (2S,7S,7aS)-7-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3a,7a-dihydro-3H-indene-6,1'-cyclopropane]-1-one
• SMILES (Canonical): CC1=C(C2CC(C(=O)C2C(C13CC3)(C)O)(C)CO)OC4C(C(C(C(O4)CO)O)O)O
• SMILES (Isomeric): CC1=C(C2C[C@@](C(=O)[C@@H]2[C@](C13CC3)(C)O)(C)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
• InChI: InChI=1S/C21H32O9/c1-9-16(30-18-15(26)14(25)13(24)11(7-22)29-18)10-6-19(2,8-23)17(27)12(10)20(3,28)21(9)4-5-21/h10-15,18,22-26,28H,4-8H2,1-3H3/t10?,11-,12-,13-,14+,15-,18+,19+,20+/m1/s1
• InChI Key: NIERWTDCCGPRCQ-ZFVALMAISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₉
• Molecular Weight: 428.50 g/mol
• Exact Mass: 428.20463259 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: -1.40

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	95.27%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.22%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.92%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.87%	97.09%
CHEMBL220	P22303	Acetylcholinesterase	88.45%	94.45%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.02%	94.45%
CHEMBL2581	P07339	Cathepsin D	86.45%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.79%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.38%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.79%	89.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.62%	96.61%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.02%	94.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.52%	96.21%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.49%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	82.29%	94.73%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.96%	91.24%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.00%	97.33%

Plants that contains it

• Pteridium aquilinum
• Pteridium caudatum

Cross-Links

• PubChem: 102065498
• LOTUS: LTS0217744
• wikiData: Q105252877