Isochromophilone XIII

Details

• Internal ID: 226fd180-5649-42aa-b2b8-6577cbdea858
• Taxonomy: Organoheterocyclic compounds > Azaphilones
• IUPAC Name: (7S)-5-chloro-7-hydroxy-2-(2-hydroxyethyl)-7-methyl-3-[(E,3S)-3-methylpent-1-enyl]isoquinoline-6,8-dione
• InChI: InChI=1S/C18H22ClNO4/c1-4-11(2)5-6-12-9-13-14(10-20(12)7-8-21)16(22)18(3,24)17(23)15(13)19/h5-6,9-11,21,24H,4,7-8H2,1-3H3/b6-5+/t11-,18-/m0/s1
• InChI Key: UBEZPANUWOHMOG-RNMACCOLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂ClNO₄
• Molecular Weight: 351.80 g/mol
• Exact Mass: 351.1237359 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.06
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9555	95.55%
Caco-2	+	0.7183	71.83%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5357	53.57%
OATP2B1 inhibitior	-	0.7156	71.56%
OATP1B1 inhibitior	+	0.8245	82.45%
OATP1B3 inhibitior	+	0.9271	92.71%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8164	81.64%
P-glycoprotein inhibitior	-	0.7592	75.92%
P-glycoprotein substrate	-	0.7359	73.59%
CYP3A4 substrate	+	0.6023	60.23%
CYP2C9 substrate	-	0.5958	59.58%
CYP2D6 substrate	-	0.8349	83.49%
CYP3A4 inhibition	+	0.5346	53.46%
CYP2C9 inhibition	-	0.6871	68.71%
CYP2C19 inhibition	-	0.7190	71.90%
CYP2D6 inhibition	-	0.7559	75.59%
CYP1A2 inhibition	-	0.6675	66.75%
CYP2C8 inhibition	-	0.7726	77.26%
CYP inhibitory promiscuity	-	0.5280	52.80%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.4401	44.01%
Eye corrosion	-	0.9812	98.12%
Eye irritation	-	0.9714	97.14%
Skin irritation	-	0.7349	73.49%
Skin corrosion	-	0.9132	91.32%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5285	52.85%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8294	82.94%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.6619	66.19%
Acute Oral Toxicity (c)	III	0.6377	63.77%
Estrogen receptor binding	+	0.7243	72.43%
Androgen receptor binding	+	0.7423	74.23%
Thyroid receptor binding	+	0.6590	65.90%
Glucocorticoid receptor binding	+	0.8756	87.56%
Aromatase binding	+	0.7288	72.88%
PPAR gamma	+	0.8025	80.25%
Honey bee toxicity	-	0.8703	87.03%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.5625	56.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.46%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	93.09%	92.86%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.14%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.31%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.36%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.03%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.56%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.52%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.96%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.27%	86.92%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.94%	85.94%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.05%	96.61%
CHEMBL4208	P20618	Proteasome component C5	80.76%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71550918
• LOTUS: LTS0226354
• wikiData: Q105269260