[(1R,2R,3R,4R,6E,10R)-2-acetyloxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate

Details

• Internal ID: ae10dc4a-34d4-451a-9bfb-5e14cd3f0466
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: [(1R,2R,3R,4R,6E,10R)-2-acetyloxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate
• SMILES (Canonical): CC1=CCCC2(C(O2)C(C(C(C1)OC(=O)C)C(C)C)OC(=O)C)C
• SMILES (Isomeric): C/C/1=C\CC[C@@]2([C@H](O2)[C@@H]([C@@H]([C@@H](C1)OC(=O)C)C(C)C)OC(=O)C)C
• InChI: InChI=1S/C19H30O5/c1-11(2)16-15(22-13(4)20)10-12(3)8-7-9-19(6)18(24-19)17(16)23-14(5)21/h8,11,15-18H,7,9-10H2,1-6H3/b12-8+/t15-,16-,17-,18-,19-/m1/s1
• InChI Key: DRGFRBPYLMWXJS-WKMZXLPJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₀O₅
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.20932405 g/mol
• Topological Polar Surface Area (TPSA): 65.10 Ų
• XlogP: 3.10

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	97.37%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.09%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.20%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.24%	98.95%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	89.68%	94.08%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.84%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.83%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.95%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.87%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	83.04%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	82.23%	94.73%
CHEMBL5028	O14672	ADAM10	82.14%	97.50%

Plants that contains it

• Lindera triloba

Cross-Links

• PubChem: 162925300
• LOTUS: LTS0071796
• wikiData: Q104987393