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

Details

• Internal ID: 9535f59f-49c8-4d88-ac16-804baa0f7dd8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: [(1R,2R,3S,4S,5S,7S,8S,9R)-3-hydroxy-2,6,6,9-tetramethyl-5-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] (2R)-2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OC1C(C2(C3C(CC(=O)C2C3C(C1OC(=O)C(=CC)C)(C)C)C)C)O
• SMILES (Isomeric): CC[C@@H](C)C(=O)O[C@H]1[C@H]([C@@]2([C@H]3[C@@H](CC(=O)[C@@H]2[C@H]3C([C@@H]1OC(=O)/C(=C\C)/C)(C)C)C)C)O
• InChI: InChI=1S/C25H38O6/c1-9-12(3)22(28)30-19-20(27)25(8)16-14(5)11-15(26)17(25)18(16)24(6,7)21(19)31-23(29)13(4)10-2/h10,12,14,16-21,27H,9,11H2,1-8H3/b13-10-/t12-,14-,16+,17-,18+,19+,20-,21-,25-/m1/s1
• InChI Key: CQZOYFMPGUUHHJ-KHAJDACDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₈O₆
• Molecular Weight: 434.60 g/mol
• Exact Mass: 434.26683893 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 4.30

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.44%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.41%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.47%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	95.07%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.73%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.82%	97.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.56%	96.47%
CHEMBL2996	Q05655	Protein kinase C delta	89.24%	97.79%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	89.05%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.33%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	86.78%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.55%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.16%	97.09%
CHEMBL299	P17252	Protein kinase C alpha	84.02%	98.03%
CHEMBL221	P23219	Cyclooxygenase-1	83.84%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.54%	82.69%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.36%	91.07%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.25%	93.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.00%	92.50%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	81.77%	80.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.66%	89.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.31%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.20%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.09%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.75%	94.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.23%	100.00%

Plants that contains it

• Stevia connata

Cross-Links

• PubChem: 162936178
• LOTUS: LTS0073927
• wikiData: Q104968383