16,18-Dihydroxy-2,6,10,14-phytatetraen-1,20-olide

Details

• Internal ID: 7d0c1d53-705d-496b-a852-29e343f63755
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: 3-[(3E,7Z,11E)-13-hydroxy-8-(hydroxymethyl)-4,12-dimethyltrideca-3,7,11-trienyl]-2H-furan-5-one
• SMILES (Canonical): CC(=CCCC1=CC(=O)OC1)CCC=C(CCC=C(C)CO)CO
• SMILES (Isomeric): C/C(=C\CCC1=CC(=O)OC1)/CC/C=C(/CC/C=C(\C)/CO)\CO
• InChI: InChI=1S/C20H30O4/c1-16(7-4-11-19-12-20(23)24-15-19)6-3-9-18(14-22)10-5-8-17(2)13-21/h7-9,12,21-22H,3-6,10-11,13-15H2,1-2H3/b16-7+,17-8+,18-9-
• InChI Key: UVMQCFGEJNWYOG-XBZNVKMASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₄
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.21440943 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 3.20

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.55%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.13%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.10%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.96%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.63%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.45%	86.33%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.27%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.76%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.00%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.52%	99.17%

Plants that contains it

• Pteronia eenii

Cross-Links

• PubChem: 14588990
• LOTUS: LTS0128794
• wikiData: Q105279970