Gerronemin A

Details

• Internal ID: 7d1079c6-ee30-44f9-bff0-e694e8e587a8
• Taxonomy: Benzenoids > Phenols > Benzenediols > Catechols
• IUPAC Name: 3-[12-(2,3-dihydroxyphenyl)dodecyl]benzene-1,2-diol
• SMILES (Canonical): C1=CC(=C(C(=C1)O)O)CCCCCCCCCCCCC2=C(C(=CC=C2)O)O
• SMILES (Isomeric): C1=CC(=C(C(=C1)O)O)CCCCCCCCCCCCC2=C(C(=CC=C2)O)O
• InChI: InChI=1S/C24H34O4/c25-21-17-11-15-19(23(21)27)13-9-7-5-3-1-2-4-6-8-10-14-20-16-12-18-22(26)24(20)28/h11-12,15-18,25-28H,1-10,13-14H2
• InChI Key: NRKYWNVCZRQNDR-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₄
• Molecular Weight: 386.50 g/mol
• Exact Mass: 386.24570956 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 8.10
• Atomic LogP (AlogP): 6.20
• 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	+	0.9036	90.36%
Caco-2	-	0.6930	69.30%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.9264	92.64%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.9578	95.78%
OATP1B3 inhibitior	+	0.9358	93.58%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6212	62.12%
P-glycoprotein inhibitior	-	0.5051	50.51%
P-glycoprotein substrate	-	0.8804	88.04%
CYP3A4 substrate	-	0.6388	63.88%
CYP2C9 substrate	-	0.8019	80.19%
CYP2D6 substrate	+	0.4041	40.41%
CYP3A4 inhibition	-	0.7747	77.47%
CYP2C9 inhibition	+	0.6067	60.67%
CYP2C19 inhibition	+	0.5780	57.80%
CYP2D6 inhibition	-	0.9077	90.77%
CYP1A2 inhibition	-	0.5297	52.97%
CYP2C8 inhibition	-	0.7515	75.15%
CYP inhibitory promiscuity	-	0.6869	68.69%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7023	70.23%
Carcinogenicity (trinary)	Non-required	0.6000	60.00%
Eye corrosion	-	0.9600	96.00%
Eye irritation	-	0.5818	58.18%
Skin irritation	-	0.6139	61.39%
Skin corrosion	-	0.8615	86.15%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8928	89.28%
Micronuclear	-	0.6741	67.41%
Hepatotoxicity	+	0.5408	54.08%
skin sensitisation	+	0.5294	52.94%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.7922	79.22%
Acute Oral Toxicity (c)	III	0.7938	79.38%
Estrogen receptor binding	+	0.8067	80.67%
Androgen receptor binding	+	0.5726	57.26%
Thyroid receptor binding	+	0.6498	64.98%
Glucocorticoid receptor binding	-	0.4816	48.16%
Aromatase binding	+	0.6695	66.95%
PPAR gamma	+	0.7854	78.54%
Honey bee toxicity	-	0.9824	98.24%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5711	57.11%
Fish aquatic toxicity	+	0.9908	99.08%

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: 5317575
• LOTUS: LTS0055399
• wikiData: Q77512918