Ganotheaecoloid N

Details

• Internal ID: af387a77-72af-4431-a053-d459ea73b1ec
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: methyl (1R)-1-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3-(hydroxymethyl)cyclohex-2-ene-1-carboxylate
• InChI: InChI=1S/C17H20O6/c1-23-16(22)17(6-2-3-11(8-17)10-18)9-15(21)13-7-12(19)4-5-14(13)20/h4-5,7-8,18-20H,2-3,6,9-10H2,1H3/t17-/m0/s1
• InChI Key: UGDGYPOUVWCWQF-KRWDZBQOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₆
• Molecular Weight: 320.30 g/mol
• Exact Mass: 320.12598835 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.93
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9703	97.03%
Caco-2	+	0.5105	51.05%
Blood Brain Barrier	-	0.7148	71.48%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.9519	95.19%
OATP2B1 inhibitior	-	0.5731	57.31%
OATP1B1 inhibitior	+	0.8916	89.16%
OATP1B3 inhibitior	+	0.9135	91.35%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6069	60.69%
BSEP inhibitior	-	0.4630	46.30%
P-glycoprotein inhibitior	-	0.9319	93.19%
P-glycoprotein substrate	-	0.7091	70.91%
CYP3A4 substrate	+	0.5348	53.48%
CYP2C9 substrate	-	0.8008	80.08%
CYP2D6 substrate	-	0.8612	86.12%
CYP3A4 inhibition	-	0.7346	73.46%
CYP2C9 inhibition	-	0.5430	54.30%
CYP2C19 inhibition	+	0.5526	55.26%
CYP2D6 inhibition	-	0.8859	88.59%
CYP1A2 inhibition	+	0.6079	60.79%
CYP2C8 inhibition	-	0.5654	56.54%
CYP inhibitory promiscuity	-	0.7444	74.44%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8514	85.14%
Carcinogenicity (trinary)	Non-required	0.6897	68.97%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.8059	80.59%
Skin irritation	-	0.7959	79.59%
Skin corrosion	-	0.9738	97.38%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4049	40.49%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.5851	58.51%
skin sensitisation	-	0.8127	81.27%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.7804	78.04%
Acute Oral Toxicity (c)	III	0.5765	57.65%
Estrogen receptor binding	+	0.8159	81.59%
Androgen receptor binding	+	0.7420	74.20%
Thyroid receptor binding	-	0.5336	53.36%
Glucocorticoid receptor binding	+	0.8426	84.26%
Aromatase binding	+	0.6759	67.59%
PPAR gamma	+	0.5620	56.20%
Honey bee toxicity	-	0.9301	93.01%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	+	0.9876	98.76%

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	99.24%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.16%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.99%	96.09%
CHEMBL4208	P20618	Proteasome component C5	94.61%	90.00%
CHEMBL2581	P07339	Cathepsin D	92.54%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	91.55%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.39%	95.56%
CHEMBL2535	P11166	Glucose transporter	88.47%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	86.95%	91.19%
CHEMBL4040	P28482	MAP kinase ERK2	86.56%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.76%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.71%	99.15%
CHEMBL4973	P43004	Excitatory amino acid transporter 2	81.09%	98.75%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	81.05%	80.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.74%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684293
• LOTUS: LTS0018981
• wikiData: Q105272270