CID 146682503

Details

• Internal ID: e21640e1-c7b2-42a6-97fa-d88860b5fbce
• Taxonomy: Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
• IUPAC Name: 4-[5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]butanoic acid
• InChI: InChI=1S/C23H29NO6/c1-14(2)10-15(25)12-23(3)8-7-16-19(29-4)11-17-18(21(16)30-23)13-24(22(17)28)9-5-6-20(26)27/h10-11H,5-9,12-13H2,1-4H3,(H,26,27)
• InChI Key: YOMOXEBEPMMFDU-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₉NO₆
• Molecular Weight: 415.50 g/mol
• Exact Mass: 415.19948764 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 3.52
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9626	96.26%
Caco-2	+	0.6123	61.23%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5988	59.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8729	87.29%
OATP1B3 inhibitior	+	0.9149	91.49%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.8773	87.73%
P-glycoprotein inhibitior	-	0.4785	47.85%
P-glycoprotein substrate	-	0.5410	54.10%
CYP3A4 substrate	+	0.6727	67.27%
CYP2C9 substrate	-	0.5773	57.73%
CYP2D6 substrate	-	0.8725	87.25%
CYP3A4 inhibition	-	0.5752	57.52%
CYP2C9 inhibition	-	0.8594	85.94%
CYP2C19 inhibition	-	0.7700	77.00%
CYP2D6 inhibition	-	0.9135	91.35%
CYP1A2 inhibition	-	0.8093	80.93%
CYP2C8 inhibition	+	0.4908	49.08%
CYP inhibitory promiscuity	-	0.9245	92.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.4565	45.65%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.8388	83.88%
Skin irritation	-	0.7900	79.00%
Skin corrosion	-	0.9321	93.21%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5691	56.91%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	-	0.6351	63.51%
skin sensitisation	-	0.8689	86.89%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.7726	77.26%
Acute Oral Toxicity (c)	III	0.6367	63.67%
Estrogen receptor binding	+	0.8329	83.29%
Androgen receptor binding	+	0.6001	60.01%
Thyroid receptor binding	+	0.5842	58.42%
Glucocorticoid receptor binding	+	0.7744	77.44%
Aromatase binding	+	0.5954	59.54%
PPAR gamma	+	0.6501	65.01%
Honey bee toxicity	-	0.8135	81.35%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9720	97.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.75%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.09%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	96.67%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.95%	86.33%
CHEMBL2581	P07339	Cathepsin D	94.55%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.80%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.26%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.17%	99.17%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.36%	93.40%
CHEMBL2413	P32246	C-C chemokine receptor type 1	89.05%	89.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.09%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.49%	91.07%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.39%	85.14%
CHEMBL4208	P20618	Proteasome component C5	85.03%	90.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	84.23%	82.38%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.40%	96.77%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682503
• LOTUS: LTS0031067
• wikiData: Q105351400