9-Acetyl-3-(3,5-dimethylhepta-1,3-dienyl)-2-(2-hydroxyethyl)-6a-methylfuro[2,3-h]isoquinoline-6,8-dione

Details

• Internal ID: 4ad3aa9d-b63b-4143-8282-0d3a28e38bee
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinolones and derivatives
• IUPAC Name: 9-acetyl-3-(3,5-dimethylhepta-1,3-dienyl)-2-(2-hydroxyethyl)-6a-methylfuro[2,3-h]isoquinoline-6,8-dione
• InChI: InChI=1S/C25H29NO5/c1-6-15(2)11-16(3)7-8-19-12-18-13-21(29)25(5)23(20(18)14-26(19)9-10-27)22(17(4)28)24(30)31-25/h7-8,11-15,27H,6,9-10H2,1-5H3
• InChI Key: GINSPIYWEDNKKY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₉NO₅
• Molecular Weight: 423.50 g/mol
• Exact Mass: 423.20457303 g/mol
• Topological Polar Surface Area (TPSA): 83.90 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.32
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8977	89.77%
Caco-2	+	0.5785	57.85%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4671	46.71%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.8060	80.60%
OATP1B3 inhibitior	+	0.9426	94.26%
MATE1 inhibitior	-	0.9012	90.12%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9755	97.55%
P-glycoprotein inhibitior	+	0.8599	85.99%
P-glycoprotein substrate	+	0.5498	54.98%
CYP3A4 substrate	+	0.6512	65.12%
CYP2C9 substrate	-	0.8106	81.06%
CYP2D6 substrate	-	0.8802	88.02%
CYP3A4 inhibition	-	0.5730	57.30%
CYP2C9 inhibition	-	0.7712	77.12%
CYP2C19 inhibition	-	0.7723	77.23%
CYP2D6 inhibition	-	0.8453	84.53%
CYP1A2 inhibition	-	0.6647	66.47%
CYP2C8 inhibition	+	0.4462	44.62%
CYP inhibitory promiscuity	-	0.7181	71.81%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Danger	0.4647	46.47%
Eye corrosion	-	0.9832	98.32%
Eye irritation	-	0.9618	96.18%
Skin irritation	-	0.7143	71.43%
Skin corrosion	-	0.9008	90.08%
Ames mutagenesis	-	0.6854	68.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7875	78.75%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	-	0.6321	63.21%
skin sensitisation	-	0.8406	84.06%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.6905	69.05%
Acute Oral Toxicity (c)	III	0.6308	63.08%
Estrogen receptor binding	+	0.8006	80.06%
Androgen receptor binding	+	0.7475	74.75%
Thyroid receptor binding	+	0.6426	64.26%
Glucocorticoid receptor binding	+	0.7611	76.11%
Aromatase binding	+	0.5992	59.92%
PPAR gamma	+	0.6874	68.74%
Honey bee toxicity	-	0.8534	85.34%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	-	0.5935	59.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.90%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.91%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.67%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.64%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.17%	86.33%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	88.95%	80.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.62%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.92%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	82.97%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.78%	97.25%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.45%	91.07%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.49%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163063523
• LOTUS: LTS0267182
• wikiData: Q105106916