3-(Hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10-triene-1,14,15-triol

Details

• Internal ID: 58dca545-7b4d-4322-af2f-99b93584a404
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: 3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10-triene-1,14,15-triol
• SMILES (Canonical): CC(=CCCC(=CCO)CO)CCC=C(C)CCC(C(C)(C)O)O
• SMILES (Isomeric): CC(=CCCC(=CCO)CO)CCC=C(C)CCC(C(C)(C)O)O
• InChI: InChI=1S/C20H36O4/c1-16(9-6-10-18(15-22)13-14-21)7-5-8-17(2)11-12-19(23)20(3,4)24/h8-9,13,19,21-24H,5-7,10-12,14-15H2,1-4H3
• InChI Key: OUNTWVOXOAIJPN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₆O₄
• Molecular Weight: 340.50 g/mol
• Exact Mass: 340.26135963 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 3.10

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	92.48%	97.25%
CHEMBL2581	P07339	Cathepsin D	91.76%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.48%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.72%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	88.48%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.45%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.28%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.84%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.14%	93.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.46%	89.34%

Plants that contains it

• Eupatorium glehnii
• Tithonia pedunculata

Cross-Links

• PubChem: 162896435
• LOTUS: LTS0077017
• wikiData: Q105200312