Erinacerin Q

Details

• Internal ID: ff95385f-faf1-4a8b-b540-3a07eba6a96b
• Taxonomy: Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
• IUPAC Name: (2E,6E)-8-[4,6-dihydroxy-1-oxo-2-(2-phenylethyl)-3H-isoindol-5-yl]-2,6-dimethylocta-2,6-dienoic acid
• InChI: InChI=1S/C26H29NO5/c1-17(7-6-8-18(2)26(31)32)11-12-20-23(28)15-21-22(24(20)29)16-27(25(21)30)14-13-19-9-4-3-5-10-19/h3-5,8-11,15,28-29H,6-7,12-14,16H2,1-2H3,(H,31,32)/b17-11+,18-8+
• InChI Key: RCSZDHOTYXTJOY-HVIJAGLHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₉NO₅
• Molecular Weight: 435.50 g/mol
• Exact Mass: 435.20457303 g/mol
• Topological Polar Surface Area (TPSA): 98.10 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.60
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9310	93.10%
Caco-2	-	0.6983	69.83%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7268	72.68%
OATP2B1 inhibitior	-	0.7159	71.59%
OATP1B1 inhibitior	+	0.8355	83.55%
OATP1B3 inhibitior	+	0.9093	90.93%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9222	92.22%
P-glycoprotein inhibitior	+	0.7996	79.96%
P-glycoprotein substrate	-	0.6206	62.06%
CYP3A4 substrate	+	0.6285	62.85%
CYP2C9 substrate	-	0.5994	59.94%
CYP2D6 substrate	-	0.8914	89.14%
CYP3A4 inhibition	-	0.8673	86.73%
CYP2C9 inhibition	-	0.8436	84.36%
CYP2C19 inhibition	-	0.7636	76.36%
CYP2D6 inhibition	-	0.8939	89.39%
CYP1A2 inhibition	-	0.6428	64.28%
CYP2C8 inhibition	+	0.5268	52.68%
CYP inhibitory promiscuity	-	0.6811	68.11%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5372	53.72%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.9433	94.33%
Skin irritation	-	0.7797	77.97%
Skin corrosion	-	0.9388	93.88%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6978	69.78%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	-	0.5197	51.97%
skin sensitisation	-	0.8803	88.03%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.9569	95.69%
Acute Oral Toxicity (c)	III	0.6544	65.44%
Estrogen receptor binding	+	0.7824	78.24%
Androgen receptor binding	+	0.7312	73.12%
Thyroid receptor binding	+	0.5514	55.14%
Glucocorticoid receptor binding	+	0.7288	72.88%
Aromatase binding	+	0.6304	63.04%
PPAR gamma	+	0.6649	66.49%
Honey bee toxicity	-	0.8699	86.99%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9967	99.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.34%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.61%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	97.72%	95.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.83%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.60%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	93.55%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.77%	96.09%
CHEMBL4208	P20618	Proteasome component C5	90.63%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.63%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.85%	89.00%
CHEMBL2535	P11166	Glucose transporter	86.78%	98.75%
CHEMBL5805	Q9NR97	Toll-like receptor 8	86.55%	96.25%
CHEMBL3401	O75469	Pregnane X receptor	85.79%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.69%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.44%	99.15%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.23%	92.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132599515
• LOTUS: LTS0131265
• wikiData: Q105233951