Gerronemin F

Details

• Internal ID: 8d8ce448-327a-4bdf-b657-cd5538e4c559
• Taxonomy: Benzenoids > Phenols > Benzenediols > Catechols
• IUPAC Name: 3-[(8Z,11Z)-16-(2,3-dihydroxyphenyl)hexadeca-8,11-dienyl]benzene-1,2-diol
• InChI: InChI=1S/C28H38O4/c29-25-21-15-19-23(27(25)31)17-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18-24-20-16-22-26(30)28(24)32/h1-2,5,7,15-16,19-22,29-32H,3-4,6,8-14,17-18H2/b2-1-,7-5-
• InChI Key: QSKMIIVRMKYVQQ-PQZOIKATSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₈O₄
• Molecular Weight: 438.60 g/mol
• Exact Mass: 438.27700969 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 8.70
• Atomic LogP (AlogP): 7.31
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 15

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	-	0.8176	81.76%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8877	88.77%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.8511	85.11%
OATP1B3 inhibitior	+	0.9496	94.96%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7720	77.20%
P-glycoprotein inhibitior	+	0.8216	82.16%
P-glycoprotein substrate	-	0.8603	86.03%
CYP3A4 substrate	-	0.5461	54.61%
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	-	0.5780	57.80%
CYP inhibitory promiscuity	-	0.5350	53.50%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7123	71.23%
Carcinogenicity (trinary)	Non-required	0.5977	59.77%
Eye corrosion	-	0.9640	96.40%
Eye irritation	-	0.7110	71.10%
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	+	0.7863	78.63%
Micronuclear	-	0.6541	65.41%
Hepatotoxicity	-	0.5467	54.67%
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	-	0.8653	86.53%
Acute Oral Toxicity (c)	III	0.7693	76.93%
Estrogen receptor binding	+	0.8773	87.73%
Androgen receptor binding	+	0.5823	58.23%
Thyroid receptor binding	+	0.5391	53.91%
Glucocorticoid receptor binding	+	0.5656	56.56%
Aromatase binding	+	0.5457	54.57%
PPAR gamma	+	0.7698	76.98%
Honey bee toxicity	-	0.9749	97.49%
Biodegradation	-	0.7250	72.50%
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	98.18%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.07%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.87%	93.99%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	88.73%	83.57%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.01%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	87.63%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.50%	86.33%
CHEMBL5805	Q9NR97	Toll-like receptor 8	87.26%	96.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.96%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	84.12%	94.75%
CHEMBL3891	P07384	Calpain 1	83.67%	93.04%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.27%	96.09%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	82.04%	98.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5317579
• LOTUS: LTS0056803
• wikiData: Q77493275