Pyrenophorol

Details

• Internal ID: 231fe7bc-3608-40a5-b195-b623e2b06bf9
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (3E,5S,8R,11E,13S,16R)-5,13-dihydroxy-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione
• SMILES (Canonical): CC1CCC(C=CC(=O)OC(CCC(C=CC(=O)O1)O)C)O
• SMILES (Isomeric): C[C@H]1OC(=O)/C=C/[C@H](CC[C@H](OC(=O)/C=C/[C@H](CC1)O)C)O
• InChI: InChI=1S/C16H24O6/c1-11-3-5-13(17)8-10-16(20)22-12(2)4-6-14(18)7-9-15(19)21-11/h7-14,17-18H,3-6H2,1-2H3/b9-7+,10-8+/t11-,12-,13+,14+/m1/s1
• InChI Key: RBQNDQOKFICJGL-UTBFYLPBSA-N
• Popularity: 16 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₆
• Molecular Weight: 312.36 g/mol
• Exact Mass: 312.15728848 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 1.40

Synonyms

• 22248-41-5
• (3E,5S,8R,11E,13S,16R)-5,13-Dihydroxy-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione
• (5S,8R,13S,16R)-(-)-PYRENOPHOROL
• MLS000863565
• MEGxm0_000364
• CHEMBL2269362
• ACon0_000199
• ACon1_000248
• DTXSID30448991
• CHEBI:191126
• SMR000440732
• HY-113623
• CS-0062718
• BRD-K35108233-001-01-2

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	92.59%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.86%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.28%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.27%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.09%	91.11%
CHEMBL2581	P07339	Cathepsin D	86.95%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.05%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.81%	99.23%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.62%	86.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.94%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.94%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.51%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.00%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.88%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.72%	95.89%

Plants that contains it

• Pinus strobus

Cross-Links

• PubChem: 10935870
• LOTUS: LTS0269819
• wikiData: Q72503697