(3E,5S,8S,11E,13S,16S)-5,13-dihydroxy-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione

Details

• Internal ID: f0b2d1a6-8bf0-4fd6-8cc9-5bbf01e4e11d
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (3E,5S,8S,11E,13S,16S)-5,13-dihydroxy-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione
• SMILES (Canonical): CC(=O)CC1CCC(C=CC(=O)OC(CCC(C=CC(=O)O1)O)CC(=O)C)O
• SMILES (Isomeric): CC(=O)C[C@H]1OC(=O)/C=C/[C@H](CC[C@H](OC(=O)/C=C/[C@H](CC1)O)CC(=O)C)O
• InChI: InChI=1S/C20H28O8/c1-13(21)11-17-7-3-15(23)6-10-20(26)28-18(12-14(2)22)8-4-16(24)5-9-19(25)27-17/h5-6,9-10,15-18,23-24H,3-4,7-8,11-12H2,1-2H3/b9-5+,10-6+/t15-,16-,17-,18-/m0/s1
• InChI Key: ZHFBLLMNBDEABE-BJVOITKSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₈
• Molecular Weight: 396.40 g/mol
• Exact Mass: 396.17841785 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 0.00

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
CHEMBL4040	P28482	MAP kinase ERK2	97.06%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.64%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.04%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.87%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.14%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.01%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.98%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.55%	89.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.95%	93.04%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.78%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14335222
• LOTUS: LTS0083064
• wikiData: Q105375682