[(1R,2R,3S,4R,5S,7S,8R)-5-hydroxy-2,6,6,9-tetramethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-3-tricyclo[5.4.0.02,8]undec-9-enyl] (2R)-2-methylbutanoate

Details

• Internal ID: 987627db-676d-4dfa-8582-e76958d7286e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: [(1R,2R,3S,4R,5S,7S,8R)-5-hydroxy-2,6,6,9-tetramethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-3-tricyclo[5.4.0.02,8]undec-9-enyl] (2R)-2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OC1C(C(C(C2C3C1(C2C(=O)C=C3C)C)(C)C)O)OC(=O)C(=CC)C
• SMILES (Isomeric): CC[C@@H](C)C(=O)O[C@@H]1[C@@H]([C@H](C([C@H]2[C@H]3[C@@]1([C@@H]2C(=O)C=C3C)C)(C)C)O)OC(=O)/C(=C\C)/C
• InChI: InChI=1S/C25H36O6/c1-9-12(3)22(28)30-19-20(27)24(6,7)18-16-14(5)11-15(26)17(18)25(16,8)21(19)31-23(29)13(4)10-2/h9,11,13,16-21,27H,10H2,1-8H3/b12-9-/t13-,16+,17-,18+,19-,20-,21-,25-/m1/s1
• InChI Key: ZKHHASNAMXUZIT-APNSVTOASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₆O₆
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.25118886 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 3.80

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
CHEMBL2581	P07339	Cathepsin D	98.11%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	97.68%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.06%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.30%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	93.45%	97.21%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.22%	96.47%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.36%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.02%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.26%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.25%	96.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.87%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.22%	89.00%
CHEMBL4208	P20618	Proteasome component C5	83.28%	90.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.93%	98.75%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.52%	89.34%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.84%	96.90%

Plants that contains it

• Stevia connata

Cross-Links

• PubChem: 162932825
• LOTUS: LTS0070329
• wikiData: Q105378453