2,10-Bisaboladiene-1,4-diol

Details

• Internal ID: 318b63bc-00df-404e-bb0f-090dc26a61f4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-methyl-5-(6-methylhept-5-en-2-yl)cyclohex-2-ene-1,4-diol
• SMILES (Canonical): CC1=CC(C(CC1O)C(C)CCC=C(C)C)O
• SMILES (Isomeric): CC1=CC(C(CC1O)C(C)CCC=C(C)C)O
• InChI: InChI=1S/C15H26O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,11,13-17H,5,7,9H2,1-4H3
• InChI Key: FPSDOHYYKFXKFR-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.00

Synonyms

• CHEBI:191457
• 2-METHYL-5-(6-METHYLHEPT-5-EN-2-YL)CYCLOHEX-2-ENE-1,4-DIOL

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	88.72%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.35%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.27%	94.45%
CHEMBL2581	P07339	Cathepsin D	85.99%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.02%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	82.25%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.39%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.09%	95.56%

Plants that contains it

• Curcuma longa
• Strychnos icaja
• Strychnos variabilis

Cross-Links

• PubChem: 131752167
• LOTUS: LTS0250825
• wikiData: Q105328722