(1S,2R,5S,6S,7R,8S,11R)-7-hydroxy-11-(2-hydroxypropan-2-yl)-6-methyl-5-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-oxatricyclo[6.2.1.02,6]undecan-10-one

Details

• Internal ID: dc447444-ddaf-4cbc-b3d9-3216b437da53
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: (1S,2R,5S,6S,7R,8S,11R)-7-hydroxy-11-(2-hydroxypropan-2-yl)-6-methyl-5-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-oxatricyclo[6.2.1.02,6]undecan-10-one
• SMILES (Canonical): CC12C(CCC1C3C(C(C2O)OC3=O)C(C)(C)O)COC4C(C(C(C(O4)CO)O)O)O
• SMILES (Isomeric): C[C@@]12[C@H](CC[C@@H]1[C@H]3[C@H]([C@@H]([C@@H]2O)OC3=O)C(C)(C)O)CO[C@H]4[C@H]([C@H]([C@@H]([C@@H](O4)CO)O)O)O
• InChI: InChI=1S/C21H34O10/c1-20(2,28)12-11-9-5-4-8(21(9,3)17(26)16(12)31-18(11)27)7-29-19-15(25)14(24)13(23)10(6-22)30-19/h8-17,19,22-26,28H,4-7H2,1-3H3/t8-,9-,10+,11+,12-,13-,14+,15+,16+,17+,19-,21-/m1/s1
• InChI Key: QYQKFNGMKVSCEB-LLSFGBQNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₄O₁₀
• Molecular Weight: 446.50 g/mol
• Exact Mass: 446.21519728 g/mol
• Topological Polar Surface Area (TPSA): 166.00 Ų
• XlogP: -1.20

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	98.11%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.47%	97.25%
CHEMBL220	P22303	Acetylcholinesterase	94.77%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.47%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.04%	85.14%
CHEMBL1871	P10275	Androgen Receptor	89.55%	96.43%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.33%	96.61%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.08%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	87.63%	94.73%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.37%	93.04%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.36%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.03%	95.89%
CHEMBL4040	P28482	MAP kinase ERK2	86.43%	83.82%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.27%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.19%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.12%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.81%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.64%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	84.48%	92.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.65%	97.36%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.52%	96.21%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.14%	97.14%
CHEMBL2581	P07339	Cathepsin D	81.72%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.79%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.66%	100.00%

Plants that contains it

• Dendrobium moniliforme

Cross-Links

• PubChem: 163185656
• LOTUS: LTS0161082
• wikiData: Q105230330