(1S,2S,5S,7S,8R,9S,10S,11R,15S,18R)-12,12-dimethyl-6-methylidene-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,18-tetrol

Details

• Internal ID: 52a68da2-466d-4c97-8c7b-b5419ca81226
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: (1S,2S,5S,7S,8R,9S,10S,11R,15S,18R)-12,12-dimethyl-6-methylidene-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,18-tetrol
• SMILES (Canonical): CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5O)(OC3)O)O)OC6C(C(C(C(O6)CO)O)O)O)C
• SMILES (Isomeric): CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)[C@@H]5O)(OC3)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C
• InChI: InChI=1S/C26H40O11/c1-10-11-4-5-13-24-9-35-26(34,25(13,19(10)31)20(11)32)21(33)18(24)23(2,3)7-6-14(24)37-22-17(30)16(29)15(28)12(8-27)36-22/h11-22,27-34H,1,4-9H2,2-3H3/t11-,12+,13-,14-,15+,16-,17+,18+,19-,20+,21-,22-,24+,25-,26+/m0/s1
• InChI Key: ASHOYUYRRRPHPR-MUXAEKEMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₀O₁₁
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.25706209 g/mol
• Topological Polar Surface Area (TPSA): 190.00 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.27%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.65%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.45%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.68%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.88%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.32%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	87.05%	97.79%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.53%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.79%	97.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.48%	95.50%
CHEMBL1937	Q92769	Histone deacetylase 2	85.35%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.55%	94.45%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.28%	91.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.93%	100.00%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.49%	100.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.47%	95.83%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.94%	82.50%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.04%	97.28%
CHEMBL220	P22303	Acetylcholinesterase	80.61%	94.45%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.52%	89.05%
CHEMBL259	P32245	Melanocortin receptor 4	80.51%	95.38%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.40%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.11%	89.00%

Plants that contains it

• Isodon rubescens

Cross-Links

• PubChem: 163078500
• LOTUS: LTS0259480
• wikiData: Q104917839