Mariline B

Details

• Internal ID: 23d4e54a-ae40-4337-956f-5beeee722484
• Taxonomy: Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
• IUPAC Name: 5-(3,7-dimethylocta-2,6-dienoxy)-2-(2-hydroxyethyl)-7-methoxy-3,6-dimethyl-3H-isoindol-1-one
• InChI: InChI=1S/C23H33NO4/c1-15(2)8-7-9-16(3)10-13-28-20-14-19-18(5)24(11-12-25)23(26)21(19)22(27-6)17(20)4/h8,10,14,18,25H,7,9,11-13H2,1-6H3
• InChI Key: IDKSCTLOZOTDPO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₃NO₄
• Molecular Weight: 387.50 g/mol
• Exact Mass: 387.24095853 g/mol
• Topological Polar Surface Area (TPSA): 59.00 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.58
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9907	99.07%
Caco-2	+	0.8222	82.22%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7733	77.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8770	87.70%
OATP1B3 inhibitior	+	0.9377	93.77%
MATE1 inhibitior	-	0.7812	78.12%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.9011	90.11%
P-glycoprotein inhibitior	+	0.7175	71.75%
P-glycoprotein substrate	-	0.6376	63.76%
CYP3A4 substrate	+	0.6079	60.79%
CYP2C9 substrate	-	0.8021	80.21%
CYP2D6 substrate	-	0.8164	81.64%
CYP3A4 inhibition	-	0.7028	70.28%
CYP2C9 inhibition	-	0.8756	87.56%
CYP2C19 inhibition	-	0.7578	75.78%
CYP2D6 inhibition	-	0.9056	90.56%
CYP1A2 inhibition	-	0.7370	73.70%
CYP2C8 inhibition	-	0.5776	57.76%
CYP inhibitory promiscuity	-	0.7944	79.44%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5943	59.43%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.9579	95.79%
Skin irritation	-	0.7802	78.02%
Skin corrosion	-	0.9197	91.97%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7296	72.96%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8558	85.58%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.7888	78.88%
Acute Oral Toxicity (c)	III	0.6936	69.36%
Estrogen receptor binding	+	0.6888	68.88%
Androgen receptor binding	+	0.6363	63.63%
Thyroid receptor binding	+	0.6742	67.42%
Glucocorticoid receptor binding	+	0.8099	80.99%
Aromatase binding	+	0.5896	58.96%
PPAR gamma	+	0.6723	67.23%
Honey bee toxicity	-	0.8525	85.25%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.8118	81.18%

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	96.66%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.12%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.82%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.60%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.61%	97.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.96%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.30%	92.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.46%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.22%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.92%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.72%	85.14%
CHEMBL4208	P20618	Proteasome component C5	84.59%	90.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.01%	91.03%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.81%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.99%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.25%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72670988
• LOTUS: LTS0072580
• wikiData: Q77499043