2,16-Dihydroxy-10-(hydroxymethyl)-2,6,14-trimethylhexadeca-6,10,14-trien-3-one

Details

• Internal ID: 5adc6486-48f5-4ace-b9ac-13527de7b921
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: 2,16-dihydroxy-10-(hydroxymethyl)-2,6,14-trimethylhexadeca-6,10,14-trien-3-one
• SMILES (Canonical): CC(=CCCC(=CCCC(=CCO)C)CO)CCC(=O)C(C)(C)O
• SMILES (Isomeric): CC(=CCCC(=CCCC(=CCO)C)CO)CCC(=O)C(C)(C)O
• InChI: InChI=1S/C20H34O4/c1-16(11-12-19(23)20(3,4)24)7-5-9-18(15-22)10-6-8-17(2)13-14-21/h7,10,13,21-22,24H,5-6,8-9,11-12,14-15H2,1-4H3
• InChI Key: UGSDYVOGLODNLQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₄
• Molecular Weight: 338.50 g/mol
• Exact Mass: 338.24570956 g/mol
• Topological Polar Surface Area (TPSA): 77.80 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
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.65%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.90%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.18%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.84%	89.34%
CHEMBL2581	P07339	Cathepsin D	83.75%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	83.48%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.23%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.22%	92.08%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.14%	94.33%

Plants that contains it

• Mikania congesta

Cross-Links

• PubChem: 162886047
• LOTUS: LTS0210189
• wikiData: Q105272540