(2E,5S,6E,10E,13R)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-1,5,13-triol

Details

• Internal ID: acca9952-4658-4c2e-b8cb-806d757184c3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: (2E,5S,6E,10E,13R)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-1,5,13-triol
• SMILES (Canonical): CC(=CC(CC(=CCCC(=CC(CC(=CCO)C)O)C)C)O)C
• SMILES (Isomeric): CC(=C[C@@H](C/C(=C/CC/C(=C/[C@H](C/C(=C/CO)/C)O)/C)/C)O)C
• InChI: InChI=1S/C20H34O3/c1-15(2)11-19(22)12-16(3)7-6-8-17(4)13-20(23)14-18(5)9-10-21/h7,9,11,13,19-23H,6,8,10,12,14H2,1-5H3/b16-7+,17-13+,18-9+/t19-,20+/m0/s1
• InChI Key: HBYDDKYAICOLRD-VVAJTRFBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₃
• Molecular Weight: 322.50 g/mol
• Exact Mass: 322.25079494 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 4.40

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.34%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.29%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.15%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.62%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	85.01%	92.08%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.93%	93.10%

Plants that contains it

• Ophryosporus floribundus

Cross-Links

• PubChem: 162991488
• LOTUS: LTS0237818
• wikiData: Q105025538