(1R,2R,3R,5R,6R,9S,10R,13R,14R,17S,19S)-1,2,5,14,18,18-hexamethyl-6-(3-methylbut-2-enyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,7-dioxapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-8-one

Details

• Internal ID: a6f1d2e6-84c0-41b1-85b3-e2842f33b329
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: (1R,2R,3R,5R,6R,9S,10R,13R,14R,17S,19S)-1,2,5,14,18,18-hexamethyl-6-(3-methylbut-2-enyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,7-dioxapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-8-one
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C5CCC6C7C(=O)OC(C7(OC(C6(C5(CCC4C3(C)C)C)C)OC8C(C(C(C(O8)CO)O)O)O)C)CC=C(C)C)C)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@@H]7C(=O)O[C@@H]([C@@]7(O[C@@H]([C@]6([C@@]5(CC[C@@H]4C3(C)C)C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)CC=C(C)C)C)O)O)O)O)O)O
• InChI: InChI=1S/C48H78O19/c1-20(2)10-13-28-48(9)29(39(59)64-28)22-11-12-26-45(6)16-15-27(65-41-37(57)35(55)32(52)24(63-41)19-60-40-36(56)33(53)30(50)21(3)61-40)44(4,5)25(45)14-17-46(26,7)47(22,8)43(67-48)66-42-38(58)34(54)31(51)23(18-49)62-42/h10,21-38,40-43,49-58H,11-19H2,1-9H3/t21-,22+,23+,24+,25+,26+,27-,28+,29+,30-,31+,32+,33+,34-,35-,36+,37+,38+,40+,41-,42-,43-,45-,46+,47-,48-/m0/s1
• InChI Key: JDYBTMHCHWARHS-ZPDAGDKPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₈O₁₉
• Molecular Weight: 959.10 g/mol
• Exact Mass: 958.51373025 g/mol
• Topological Polar Surface Area (TPSA): 293.00 Ų
• XlogP: 1.90

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	97.22%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	95.63%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.98%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.42%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.40%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.02%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.50%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.06%	95.89%
CHEMBL4072	P07858	Cathepsin B	85.93%	93.67%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.84%	91.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.25%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.03%	89.00%
CHEMBL2581	P07339	Cathepsin D	84.34%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.32%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	84.24%	94.73%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.73%	97.36%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.31%	93.04%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.22%	95.89%
CHEMBL1871	P10275	Androgen Receptor	82.92%	96.43%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.74%	96.61%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.64%	92.62%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.87%	96.90%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.53%	95.83%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.44%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.26%	94.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.18%	95.50%

Plants that contains it

• Colubrina elliptica

Cross-Links

• PubChem: 163191821
• LOTUS: LTS0096645
• wikiData: Q105125856