[(4S,5S,6E,10S)-5-acetyloxy-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate

Details

• Internal ID: e3515cda-7485-4547-a3d3-ea56b5a8ed5c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(4S,5S,6E,10S)-5-acetyloxy-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate
• SMILES (Canonical): CC(=CC(C(C(=CCCC(C)(C=C)O)C)OC(=O)C)OC(=O)C)C
• SMILES (Isomeric): CC(=C[C@@H]([C@H](/C(=C/CC[C@@](C)(C=C)O)/C)OC(=O)C)OC(=O)C)C
• InChI: InChI=1S/C19H30O5/c1-8-19(7,22)11-9-10-14(4)18(24-16(6)21)17(12-13(2)3)23-15(5)20/h8,10,12,17-18,22H,1,9,11H2,2-7H3/b14-10+/t17-,18-,19+/m0/s1
• InChI Key: HRCVDYKTTYCITA-QYZNPUPPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₀O₅
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.20932405 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 3.50

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	93.04%	98.95%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	90.72%	90.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.52%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.72%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.82%	97.21%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.64%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	85.71%	94.73%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	85.24%	97.47%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.10%	96.47%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.22%	94.00%

Plants that contains it

• Hedychium coronarium

Cross-Links

• PubChem: 163103091
• LOTUS: LTS0067657
• wikiData: Q105032575