(5,6-Dihydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-2,7-dien-1-yl) acetate

Details

• Internal ID: b0a905f3-5675-42ba-a121-e1ef35cea56c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: (5,6-dihydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-2,7-dien-1-yl) acetate
• SMILES (Canonical): CC1=CC(C(CC=C(C(C(C1)O)O)C)C(C)C)OC(=O)C
• SMILES (Isomeric): CC1=CC(C(CC=C(C(C(C1)O)O)C)C(C)C)OC(=O)C
• InChI: InChI=1S/C17H28O4/c1-10(2)14-7-6-12(4)17(20)15(19)8-11(3)9-16(14)21-13(5)18/h6,9-10,14-17,19-20H,7-8H2,1-5H3
• InChI Key: GWHDNXVDPMZMEC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₄
• Molecular Weight: 296.40 g/mol
• Exact Mass: 296.19875937 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.90

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	97.07%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.50%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.19%	97.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.52%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.10%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.55%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.24%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	83.14%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	83.13%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.64%	95.89%

Plants that contains it

• Santolina chamaecyparissus

Cross-Links

• PubChem: 162982287
• LOTUS: LTS0221648
• wikiData: Q105022367