(2Z,5E)-2-[(Z)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundeca-5,9-dienoic acid

Details

• Internal ID: ba0ec94e-aa88-4a47-aaa9-ce91dd3d68fa
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: (2Z,5E)-2-[(Z)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundeca-5,9-dienoic acid
• SMILES (Canonical): CC(=CCCC(=CCCC(=CCCC(=CCO)C)C(=O)O)C)C
• SMILES (Isomeric): CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CO)/C)/C(=O)O)/C)C
• InChI: InChI=1S/C20H32O3/c1-16(2)8-5-9-17(3)10-6-12-19(20(22)23)13-7-11-18(4)14-15-21/h8,10,13-14,21H,5-7,9,11-12,15H2,1-4H3,(H,22,23)/b17-10+,18-14-,19-13-
• InChI Key: ZYWHCDRAABRVKM-NHYVKCKZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₃
• Molecular Weight: 320.50 g/mol
• Exact Mass: 320.23514488 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 5.30

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
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.87%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.92%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.72%	96.09%
CHEMBL2581	P07339	Cathepsin D	84.05%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	80.40%	91.19%

Plants that contains it

• Mikania congesta

Cross-Links

• PubChem: 24148521
• LOTUS: LTS0025757
• wikiData: Q105386479