(1S,2S,5R,7R,8S,9S,10S,11R,12R,13S,15R)-12-methyl-6-methylidene-12-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,13,15-pentol

Details

• Internal ID: ed621e17-3455-4b50-9adf-cae4e0e48ee5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: (1S,2S,5R,7R,8S,9S,10S,11R,12R,13S,15R)-12-methyl-6-methylidene-12-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,13,15-pentol
• SMILES (Canonical): CC1(C(CC(C23C1C(C(C45C2CCC(C4)C(=C)C5O)(OC3)O)O)O)O)COC6C(C(C(C(O6)CO)O)O)O
• SMILES (Isomeric): C[C@]1([C@H](C[C@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H](C4)C(=C)[C@H]5O)(OC3)O)O)O)O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
• InChI: InChI=1S/C26H40O12/c1-10-11-3-4-13-24-9-37-26(35,25(13,6-11)20(10)33)21(34)19(24)23(2,14(28)5-15(24)29)8-36-22-18(32)17(31)16(30)12(7-27)38-22/h11-22,27-35H,1,3-9H2,2H3/t11-,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+,22-,23-,24-,25+,26-/m1/s1
• InChI Key: NWOGVYCZBOENOI-AWFHSZHWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₀O₁₂
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.25197671 g/mol
• Topological Polar Surface Area (TPSA): 210.00 Ų
• XlogP: -3.00

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	97.79%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.95%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.77%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	94.75%	97.79%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.57%	95.50%
CHEMBL226	P30542	Adenosine A1 receptor	89.23%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.60%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.34%	95.89%
CHEMBL2581	P07339	Cathepsin D	86.99%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.09%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.94%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.92%	100.00%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	85.14%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	84.73%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.54%	97.25%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.89%	89.05%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.51%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.47%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.07%	94.00%
CHEMBL5255	O00206	Toll-like receptor 4	81.70%	92.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.57%	96.95%
CHEMBL1937	Q92769	Histone deacetylase 2	80.86%	94.75%

Plants that contains it

• Isodon eriocalyx

Cross-Links

• PubChem: 163074486
• LOTUS: LTS0204050
• wikiData: Q105186718