2-Hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-diene-5,15-dione

Details

• Internal ID: 37ff12c4-076e-4bd1-a5c5-fce695f301b9
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: 2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-diene-5,15-dione
• SMILES (Canonical): CC1CCCC=CC2CC(=O)CC2C(C=CC(=O)O1)O
• SMILES (Isomeric): CC1CCCC=CC2CC(=O)CC2C(C=CC(=O)O1)O
• InChI: InChI=1S/C16H22O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-12,14-15,18H,2-3,5,9-10H2,1H3
• InChI Key: IKUWMGOXYQGWPC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₄
• Molecular Weight: 278.34 g/mol
• Exact Mass: 278.15180918 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.60

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.38%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.91%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.53%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.80%	91.11%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	86.49%	86.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.04%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.12%	99.23%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	84.04%	87.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.67%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.14%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.99%	100.00%

Plants that contains it

• Mallotus nudiflorus

Cross-Links

• PubChem: 74968421
• LOTUS: LTS0064781
• wikiData: Q105114959