[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-1,7-dimethyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-1-carboxylate

Details

• Internal ID: 07bf93ff-b1c1-44f6-9178-39bb9c977268
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-1,7-dimethyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-1-carboxylate
• SMILES (Canonical): CC1CCC2C1C3C(C3(C)C(=O)OC4C(C(C(C(O4)CO)O)O)O)CCC2(COC5C(C(C(C(O5)CO)O)O)O)O
• SMILES (Isomeric): CC1CCC2C1C3C(C3(C)C(=O)OC4C(C(C(C(O4)CO)O)O)O)CCC2(COC5C(C(C(C(O5)CO)O)O)O)O
• InChI: InChI=1S/C27H44O14/c1-10-3-4-11-15(10)16-12(26(16,2)25(36)41-24-22(35)20(33)18(31)14(8-29)40-24)5-6-27(11,37)9-38-23-21(34)19(32)17(30)13(7-28)39-23/h10-24,28-35,37H,3-9H2,1-2H3
• InChI Key: LRLWNFCOLQJNHA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₄O₁₄
• Molecular Weight: 592.60 g/mol
• Exact Mass: 592.27310607 g/mol
• Topological Polar Surface Area (TPSA): 236.00 Ų
• XlogP: -2.00

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
CHEMBL4040	P28482	MAP kinase ERK2	99.90%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.32%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.78%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.48%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.53%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.04%	97.25%
CHEMBL5255	O00206	Toll-like receptor 4	88.42%	92.50%
CHEMBL226	P30542	Adenosine A1 receptor	87.84%	95.93%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.30%	93.04%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.20%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.10%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.48%	96.77%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.40%	85.14%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.30%	96.21%
CHEMBL2581	P07339	Cathepsin D	85.70%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.36%	95.89%
CHEMBL237	P41145	Kappa opioid receptor	83.79%	98.10%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.12%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.13%	94.45%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.56%	91.24%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.53%	94.33%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.54%	89.05%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.25%	96.38%

Plants that contains it

• Dendrobium nobile

Cross-Links

• PubChem: 85143062
• LOTUS: LTS0201221
• wikiData: Q105156205