(1R,2R,5R,8S,9S,10R,11S,12R)-12-hydroxy-11-methyl-6-methylidene-16-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid

Details

• Internal ID: 7669e536-8a23-4820-842e-3dfaa2bd06f3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: (1R,2R,5R,8S,9S,10R,11S,12R)-12-hydroxy-11-methyl-6-methylidene-16-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
• SMILES (Canonical): CC12C(CCC3(C1C(C45C3CCC(C4)(C(=C)C5)OC6C(C(C(C(O6)CO)O)O)O)C(=O)O)OC2=O)O
• SMILES (Isomeric): C[C@@]12[C@@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@@](C4)(C(=C)C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C(=O)O)OC2=O)O
• InChI: InChI=1S/C25H34O11/c1-10-7-23-9-24(10,35-20-17(30)16(29)15(28)11(8-26)34-20)5-3-12(23)25-6-4-13(27)22(2,21(33)36-25)18(25)14(23)19(31)32/h11-18,20,26-30H,1,3-9H2,2H3,(H,31,32)/t11-,12-,13-,14-,15-,16+,17-,18-,20+,22-,23+,24-,25-/m1/s1
• InChI Key: HAFUQUBCICCDGS-OVKYWLESSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₄O₁₁
• Molecular Weight: 510.50 g/mol
• Exact Mass: 510.21011190 g/mol
• Topological Polar Surface Area (TPSA): 183.00 Ų
• XlogP: -1.40

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
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.40%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.72%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.51%	96.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.31%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.57%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.75%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.31%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.65%	96.09%
CHEMBL5255	O00206	Toll-like receptor 4	86.68%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.14%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.09%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	84.55%	91.19%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.77%	90.24%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.85%	97.25%
CHEMBL5028	O14672	ADAM10	82.48%	97.50%
CHEMBL1937	Q92769	Histone deacetylase 2	81.98%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.84%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.71%	93.04%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.62%	94.33%
CHEMBL3401	O75469	Pregnane X receptor	81.51%	94.73%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.47%	93.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.31%	91.07%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.99%	100.00%
CHEMBL4530	P00488	Coagulation factor XIII	80.75%	96.00%

Plants that contains it

• Phaseolus coccineus

Cross-Links

• PubChem: 162939240
• LOTUS: LTS0105114
• wikiData: Q105024856