(1S,4S)-1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]cyclohex-2-ene-1,4-diol

Details

• Internal ID: 21731b15-761b-42a3-9b02-f61ba32c7d80
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,4S)-1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]cyclohex-2-ene-1,4-diol
• SMILES (Canonical): CC(CCC=C(C)C)C1(CCC(C=C1)(C)O)O
• SMILES (Isomeric): C[C@@H](CCC=C(C)C)[C@]1(CC[C@](C=C1)(C)O)O
• InChI: InChI=1S/C15H26O2/c1-12(2)6-5-7-13(3)15(17)10-8-14(4,16)9-11-15/h6,8,10,13,16-17H,5,7,9,11H2,1-4H3/t13-,14+,15-/m0/s1
• InChI Key: JCGJMCYVUGMULQ-ZNMIVQPWSA-N
• Popularity: 0 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

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	95.18%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.77%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	94.70%	94.75%
CHEMBL2581	P07339	Cathepsin D	94.60%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.15%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	88.97%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.80%	96.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.37%	85.30%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.96%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.34%	90.08%

Plants that contains it

• Coreocarpus arizonicus

Cross-Links

• PubChem: 14164870
• LOTUS: LTS0267065
• wikiData: Q105124799