Gerronemin E

Details

• Internal ID: b6c0e1f9-cc8f-40e7-8c0c-93fa1b0269bf
• Taxonomy: Benzenoids > Phenols > Benzenediols > Catechols
• IUPAC Name: 3-[(8Z,11Z)-14-(2,3-dihydroxyphenyl)tetradeca-8,11-dienyl]benzene-1,2-diol
• InChI: InChI=1S/C26H34O4/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/h1,3,7,9,13-14,17-20,27-30H,2,4-6,8,10-12,15-16H2/b3-1-,9-7-
• InChI Key: GRNMSFHYESOOJH-QGXVWARISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₄O₄
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.24570956 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 7.60
• Atomic LogP (AlogP): 6.53
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9291	92.91%
Caco-2	-	0.8096	80.96%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8877	88.77%
OATP2B1 inhibitior	-	0.7144	71.44%
OATP1B1 inhibitior	+	0.8520	85.20%
OATP1B3 inhibitior	+	0.9496	94.96%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8059	80.59%
P-glycoprotein inhibitior	+	0.8373	83.73%
P-glycoprotein substrate	-	0.8257	82.57%
CYP3A4 substrate	-	0.5230	52.30%
CYP2C9 substrate	-	0.6124	61.24%
CYP2D6 substrate	+	0.3558	35.58%
CYP3A4 inhibition	-	0.6423	64.23%
CYP2C9 inhibition	+	0.5894	58.94%
CYP2C19 inhibition	+	0.5395	53.95%
CYP2D6 inhibition	-	0.8843	88.43%
CYP1A2 inhibition	+	0.6027	60.27%
CYP2C8 inhibition	-	0.5707	57.07%
CYP inhibitory promiscuity	-	0.5350	53.50%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7123	71.23%
Carcinogenicity (trinary)	Non-required	0.5977	59.77%
Eye corrosion	-	0.9640	96.40%
Eye irritation	-	0.7280	72.80%
Skin irritation	-	0.6441	64.41%
Skin corrosion	-	0.8818	88.18%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8045	80.45%
Micronuclear	-	0.6541	65.41%
Hepatotoxicity	-	0.5217	52.17%
skin sensitisation	+	0.6291	62.91%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.8722	87.22%
Acute Oral Toxicity (c)	III	0.7693	76.93%
Estrogen receptor binding	+	0.8775	87.75%
Androgen receptor binding	+	0.5874	58.74%
Thyroid receptor binding	+	0.5939	59.39%
Glucocorticoid receptor binding	+	0.6383	63.83%
Aromatase binding	+	0.7482	74.82%
PPAR gamma	+	0.7663	76.63%
Honey bee toxicity	-	0.9654	96.54%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5862	58.62%
Fish aquatic toxicity	+	0.9963	99.63%

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	98.16%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.48%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.82%	93.99%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.01%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.82%	86.33%
CHEMBL5805	Q9NR97	Toll-like receptor 8	87.26%	96.25%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	87.05%	83.57%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.96%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	86.54%	94.73%
CHEMBL1937	Q92769	Histone deacetylase 2	86.02%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.92%	96.09%
CHEMBL3891	P07384	Calpain 1	83.67%	93.04%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	81.52%	98.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5317578
• LOTUS: LTS0029961
• wikiData: Q77517904