(5,6-Dihydroxy-3-methyl-7-methylidene-10-propan-2-ylcyclodec-2-en-1-yl) acetate

Details

• Internal ID: ec6ccacb-a3c9-4b4d-a858-27df8eafd07a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: (5,6-dihydroxy-3-methyl-7-methylidene-10-propan-2-ylcyclodec-2-en-1-yl) acetate
• SMILES (Canonical): CC1=CC(C(CCC(=C)C(C(C1)O)O)C(C)C)OC(=O)C
• SMILES (Isomeric): CC1=CC(C(CCC(=C)C(C(C1)O)O)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/h9-10,14-17,19-20H,4,6-8H2,1-3,5H3
• InChI Key: OXSNOTQALHXZEE-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: 2.00

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	95.25%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.51%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	87.16%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.90%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.07%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.20%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.62%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.83%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.68%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.46%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.58%	93.03%

Plants that contains it

• Santolina chamaecyparissus

Cross-Links

• PubChem: 163048916
• LOTUS: LTS0131398
• wikiData: Q105202912