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

Details

• Internal ID: 94f6ed80-84bc-4910-b579-908a5320d4b2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: (5-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-yl) acetate
• SMILES (Canonical): CC1=CC(CC(=CC(C(CC1)C(C)C)OC(=O)C)C)O
• SMILES (Isomeric): CC1=CC(CC(=CC(C(CC1)C(C)C)OC(=O)C)C)O
• InChI: InChI=1S/C17H28O3/c1-11(2)16-7-6-12(3)8-15(19)9-13(4)10-17(16)20-14(5)18/h8,10-11,15-17,19H,6-7,9H2,1-5H3
• InChI Key: TUFBSGOKIXSNFU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₃
• Molecular Weight: 280.40 g/mol
• Exact Mass: 280.20384475 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.90

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	96.39%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.16%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.66%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.62%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.76%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.37%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.56%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	81.17%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.69%	97.09%

Plants that contains it

• Santolina chamaecyparissus

Cross-Links

• PubChem: 162918499
• LOTUS: LTS0183086
• wikiData: Q105264702