(1S,2R,5R,8R,9S,10S,11R,16R,17R)-17-hydroxy-11-methyl-6-methylidene-12-oxo-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid

Details

• Internal ID: 3cf69432-e75c-4299-b7ff-cbae36d3af36
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: (1S,2R,5R,8R,9S,10S,11R,16R,17R)-17-hydroxy-11-methyl-6-methylidene-12-oxo-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid
• SMILES (Canonical): CC12C3C(C45CC(CCC4C3(CC(C1O)OC6C(C(C(C(O6)CO)O)O)O)COC2=O)C(=C)C5)C(=O)O
• SMILES (Isomeric): C[C@@]12[C@H]3[C@@H]([C@@]45C[C@@H](CC[C@H]4[C@]3(C[C@H]([C@@H]1O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)COC2=O)C(=C)C5)C(=O)O
• InChI: InChI=1S/C26H36O11/c1-10-5-25-6-11(10)3-4-14(25)26-7-12(36-22-18(30)17(29)16(28)13(8-27)37-22)20(31)24(2,23(34)35-9-26)19(26)15(25)21(32)33/h11-20,22,27-31H,1,3-9H2,2H3,(H,32,33)/t11-,12-,13-,14-,15-,16-,17+,18-,19-,20+,22-,24-,25+,26+/m1/s1
• InChI Key: ALHCXOKPRSAZHE-USGXPSSASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₆O₁₁
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.22576196 g/mol
• Topological Polar Surface Area (TPSA): 183.00 Ų
• XlogP: -0.50

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	95.77%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.23%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.69%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.46%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	88.22%	92.50%
CHEMBL220	P22303	Acetylcholinesterase	87.73%	94.45%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.65%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.43%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.31%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.26%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.02%	85.14%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.34%	97.33%
CHEMBL226	P30542	Adenosine A1 receptor	84.22%	95.93%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.18%	96.21%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.76%	96.38%
CHEMBL221	P23219	Cyclooxygenase-1	83.18%	90.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.05%	94.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.88%	97.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.47%	99.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.33%	93.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.67%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.42%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.29%	100.00%

Plants that contains it

• Ipomoea nil

Cross-Links

• PubChem: 163024149
• LOTUS: LTS0192489
• wikiData: Q104914122