(2R,3R,4S,5S,6R)-2-[[(1S,1aR,4S,4aS,7R,7aS,7bS)-4-hydroxy-1-(hydroxymethyl)-1,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 9708de24-5a46-4d00-9a2c-153e6cc75ebe
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(1S,1aR,4S,4aS,7R,7aS,7bS)-4-hydroxy-1-(hydroxymethyl)-1,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2C1C3C(C3(C)CO)CCC2(COC4C(C(C(C(O4)CO)O)O)O)O
• SMILES (Isomeric): C[C@@H]1CC[C@H]2[C@@H]1[C@H]3[C@H]([C@]3(C)CO)CC[C@]2(CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
• InChI: InChI=1S/C21H36O8/c1-10-3-4-11-14(10)15-12(20(15,2)8-23)5-6-21(11,27)9-28-19-18(26)17(25)16(24)13(7-22)29-19/h10-19,22-27H,3-9H2,1-2H3/t10-,11+,12-,13-,14-,15-,16-,17+,18-,19-,20+,21-/m1/s1
• InChI Key: MLLIKADUPHWUDA-BQSUNVTRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₆O₈
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.24101810 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: -0.10

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	98.18%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.95%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.22%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.41%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.52%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	93.91%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.91%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.74%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.14%	96.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.58%	86.33%
CHEMBL2581	P07339	Cathepsin D	85.02%	98.95%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	84.93%	100.00%
CHEMBL233	P35372	Mu opioid receptor	84.89%	97.93%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.83%	89.05%
CHEMBL2996	Q05655	Protein kinase C delta	84.49%	97.79%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.42%	95.50%
CHEMBL237	P41145	Kappa opioid receptor	83.41%	98.10%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.63%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.34%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.11%	93.04%
CHEMBL5255	O00206	Toll-like receptor 4	81.92%	92.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.46%	96.77%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.14%	92.78%
CHEMBL204	P00734	Thrombin	80.12%	96.01%

Plants that contains it

• Dendrobium moniliforme
• Dendrobium nobile

Cross-Links

• PubChem: 162989722
• LOTUS: LTS0267966
• wikiData: Q105166801