Gerronemin C

Details

• Internal ID: d6e7f6f1-1c02-40fc-9391-5d220e3027a1
• Taxonomy: Benzenoids > Phenols > Benzenediols > Catechols
• IUPAC Name: 3-[14-(2,3-dihydroxyphenyl)tetradecyl]benzene-1,2-diol
• SMILES (Canonical): C1=CC(=C(C(=C1)O)O)CCCCCCCCCCCCCCC2=C(C(=CC=C2)O)O
• SMILES (Isomeric): C1=CC(=C(C(=C1)O)O)CCCCCCCCCCCCCCC2=C(C(=CC=C2)O)O
• InChI: InChI=1S/C26H38O4/c27-23-19-13-17-21(25(23)29)15-11-9-7-5-3-1-2-4-6-8-10-12-16-22-18-14-20-24(28)26(22)30/h13-14,17-20,27-30H,1-12,15-16H2
• InChI Key: FSVHMBMWKKBSAK-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₈O₄
• Molecular Weight: 414.60 g/mol
• Exact Mass: 414.27700969 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 9.20

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	98.35%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.56%	93.99%
CHEMBL2581	P07339	Cathepsin D	92.09%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	87.65%	94.73%
CHEMBL5805	Q9NR97	Toll-like receptor 8	86.74%	96.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.71%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.15%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.39%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	81.89%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5317577
• LOTUS: LTS0131214
• wikiData: Q77488945