7-hydroxy-3,7-dimethyl-8-(3-methyl-2-oxopentyl)-8H-isochromen-6-one

Details

• Internal ID: e8b85d89-a075-42ef-928b-7142ff647605
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 7-hydroxy-3,7-dimethyl-8-(3-methyl-2-oxopentyl)-8H-isochromen-6-one
• SMILES (Canonical): CCC(C)C(=O)CC1C2=COC(=CC2=CC(=O)C1(C)O)C
• SMILES (Isomeric): CCC(C)C(=O)CC1C2=COC(=CC2=CC(=O)C1(C)O)C
• InChI: InChI=1S/C17H22O4/c1-5-10(2)15(18)8-14-13-9-21-11(3)6-12(13)7-16(19)17(14,4)20/h6-7,9-10,14,20H,5,8H2,1-4H3
• InChI Key: ITPVWOANIWCVEO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₄
• Molecular Weight: 290.40 g/mol
• Exact Mass: 290.15180918 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 2.69
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9944	99.44%
Caco-2	+	0.8142	81.42%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6853	68.53%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7482	74.82%
OATP1B3 inhibitior	+	0.9527	95.27%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7257	72.57%
P-glycoprotein inhibitior	-	0.9192	91.92%
P-glycoprotein substrate	-	0.6772	67.72%
CYP3A4 substrate	+	0.5453	54.53%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8767	87.67%
CYP3A4 inhibition	+	0.5924	59.24%
CYP2C9 inhibition	-	0.8836	88.36%
CYP2C19 inhibition	-	0.8763	87.63%
CYP2D6 inhibition	-	0.9315	93.15%
CYP1A2 inhibition	-	0.8708	87.08%
CYP2C8 inhibition	-	0.7157	71.57%
CYP inhibitory promiscuity	-	0.8132	81.32%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6088	60.88%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.9014	90.14%
Skin irritation	-	0.5352	53.52%
Skin corrosion	-	0.9218	92.18%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3760	37.60%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.5324	53.24%
skin sensitisation	-	0.7028	70.28%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.5705	57.05%
Acute Oral Toxicity (c)	III	0.6086	60.86%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	+	0.5647	56.47%
Thyroid receptor binding	-	0.5371	53.71%
Glucocorticoid receptor binding	-	0.5351	53.51%
Aromatase binding	-	0.6228	62.28%
PPAR gamma	+	0.6434	64.34%
Honey bee toxicity	-	0.9386	93.86%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6451	64.51%
Fish aquatic toxicity	+	0.9788	97.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.36%	97.25%
CHEMBL4072	P07858	Cathepsin B	95.25%	93.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.67%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.59%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.68%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.00%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.07%	91.11%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	85.32%	85.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.25%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.82%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	81.57%	94.73%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.14%	94.80%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.30%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75995928
• LOTUS: LTS0134438
• wikiData: Q104169115