protomycinolide IV

Details

• Internal ID: 091202d2-b499-4f30-bfcb-94e30bcd5ee2
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (3E,5S,6S,7S,9R,11E,13E,15S,16R)-16-ethyl-6-hydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
• InChI: InChI=1S/C21H32O4/c1-6-19-14(2)9-7-8-10-18(22)16(4)13-17(5)21(24)15(3)11-12-20(23)25-19/h7-12,14-17,19,21,24H,6,13H2,1-5H3/b9-7+,10-8+,12-11+/t14-,15-,16+,17-,19+,21+/m0/s1
• InChI Key: OKKXFUWPZCKUST-BLBACJNTSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₄
• Molecular Weight: 348.50 g/mol
• Exact Mass: 348.23005950 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 4.70

Synonyms

• CHEBI:80021
• Q27149167
• (3E,5S,6S,7S,9R,11E,13E,15S,16R)-16-ethyl-6-hydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

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	94.04%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.29%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.47%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.33%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.40%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.43%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.21%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.50%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9975065
• LOTUS: LTS0079933
• wikiData: Q27149167