CID 15703400

Details

• Internal ID: 4e7fc40d-b538-4e75-849c-3383cc02ddbe
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• SMILES (Canonical): CC(C=C=C1C(CC(CC1(C)O)O)(C)C)O
• SMILES (Isomeric): CC(C=C=C1C(CC(CC1(C)O)O)(C)C)O
• InChI: InChI=1S/C13H22O3/c1-9(14)5-6-11-12(2,3)7-10(15)8-13(11,4)16/h5,9-10,14-16H,7-8H2,1-4H3
• InChI Key: OWFGLXIJMKELAW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂O₃
• Molecular Weight: 226.31 g/mol
• Exact Mass: 226.15689456 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 0.00

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.22%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.11%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.56%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.54%	94.45%
CHEMBL2581	P07339	Cathepsin D	88.02%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.49%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.90%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.62%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.25%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.20%	93.56%

Plants that contains it

• Helianthus annuus
• Vitis vinifera

Cross-Links

• PubChem: 15703400
• LOTUS: LTS0132088
• wikiData: Q105201968