(2S,7S,11S)-7,11,15-trimethyl-3-methylidenehexadecane-1,2-diol

Details

• Internal ID: 88413b18-10b5-41fe-8795-929b4ba5cb32
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: (2S,7S,11S)-7,11,15-trimethyl-3-methylidenehexadecane-1,2-diol
• SMILES (Canonical): CC(C)CCCC(C)CCCC(C)CCCC(=C)C(CO)O
• SMILES (Isomeric): C[C@H](CCC[C@H](C)CCCC(=C)[C@@H](CO)O)CCCC(C)C
• InChI: InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)20(22)15-21/h16-18,20-22H,5-15H2,1-4H3/t17-,18-,20+/m0/s1
• InChI Key: KDJDYRMHRJLXAB-CMKODMSKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₄₀O₂
• Molecular Weight: 312.50 g/mol
• Exact Mass: 312.302830514 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 7.30

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
CHEMBL2581	P07339	Cathepsin D	92.60%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.75%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.84%	97.29%
CHEMBL2885	P07451	Carbonic anhydrase III	90.47%	87.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.03%	96.47%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.45%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.74%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.68%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.04%	91.11%

Plants that contains it

• Artemisia arborescens
• Eupatorium fortunei
• Inula thapsoides
• Senecio gallicus
• Tanacetum densum

Cross-Links

• PubChem: 163002811
• LOTUS: LTS0042785
• wikiData: Q105139170