2,3-Dihydroxybisabola-4,10-diene

Details

• Internal ID: 8e130fc8-ee76-4cad-a7b6-4a6b48539746
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,2S,5R)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohex-3-ene-1,2-diol
• SMILES (Canonical): CC(CCC=C(C)C)C1CC(C(C=C1)(C)O)O
• SMILES (Isomeric): C[C@@H](CCC=C(C)C)[C@H]1C[C@@H]([C@@](C=C1)(C)O)O
• InChI: InChI=1S/C15H26O2/c1-11(2)6-5-7-12(3)13-8-9-15(4,17)14(16)10-13/h6,8-9,12-14,16-17H,5,7,10H2,1-4H3/t12-,13+,14-,15-/m0/s1
• InChI Key: YRFJMOGROZTYPC-XGUBFFRZSA-N
• Popularity: 1 reference 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: 3.30

Synonyms

• 3,4-Dihydroxybisabola-1,10-diene
• 2,3-Dihydroxybisabola-4,10-diene
• CHEBI:67820
• (1S,2S,5R)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohex-3-ene-1,2-diol
• 3-Cyclohexene-1,2-diol, 5-[(1S)-1,5-dimethyl-4-hexen-1-yl]-2-methyl-, (1S,2S,5R)-
• CHEMBL1775016
• DTXSID401139284
• AKOS040761066
• Q27136296
• (1S,2S,5R)-5-[(1S)-1,5-Dimethyl-4-hexen-1-yl]-2-methyl-3-cyclohexene-1,2-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
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.68%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.52%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.29%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.41%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	91.90%	90.17%
CHEMBL226	P30542	Adenosine A1 receptor	90.80%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.77%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.31%	93.56%
CHEMBL1937	Q92769	Histone deacetylase 2	84.47%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.35%	100.00%
CHEMBL2581	P07339	Cathepsin D	84.32%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.38%	85.14%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.51%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.51%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.38%	100.00%

Plants that contains it

• Curcuma longa

Cross-Links

• PubChem: 14633006
• LOTUS: LTS0080300
• wikiData: Q27136296