4-hydroxy-5,7,7-trimethyl-4,6-dihydro-3H-cyclopenta[g]isochromene-1,8-dione

Details

• Internal ID: 2df14659-6423-4819-a34f-39c57e81812f
• Taxonomy: Benzenoids > Indanes > Indanones
• IUPAC Name: 4-hydroxy-5,7,7-trimethyl-4,6-dihydro-3H-cyclopenta[g]isochromene-1,8-dione
• InChI: InChI=1S/C15H16O4/c1-7-10-5-15(2,3)13(17)8(10)4-9-12(7)11(16)6-19-14(9)18/h4,11,16H,5-6H2,1-3H3
• InChI Key: AUQVJNVMPNTSOA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₄
• Molecular Weight: 260.28 g/mol
• Exact Mass: 260.10485899 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.96
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9800	98.00%
Caco-2	+	0.7266	72.66%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6862	68.62%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.8766	87.66%
OATP1B3 inhibitior	+	0.9461	94.61%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8457	84.57%
P-glycoprotein inhibitior	-	0.9174	91.74%
P-glycoprotein substrate	-	0.7717	77.17%
CYP3A4 substrate	+	0.5594	55.94%
CYP2C9 substrate	-	0.5959	59.59%
CYP2D6 substrate	-	0.8269	82.69%
CYP3A4 inhibition	-	0.7868	78.68%
CYP2C9 inhibition	-	0.7234	72.34%
CYP2C19 inhibition	-	0.8608	86.08%
CYP2D6 inhibition	-	0.9053	90.53%
CYP1A2 inhibition	+	0.5161	51.61%
CYP2C8 inhibition	-	0.8505	85.05%
CYP inhibitory promiscuity	-	0.9620	96.20%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6385	63.85%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.7123	71.23%
Skin irritation	-	0.6920	69.20%
Skin corrosion	-	0.8960	89.60%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8428	84.28%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	-	0.5569	55.69%
skin sensitisation	-	0.7642	76.42%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.5402	54.02%
Acute Oral Toxicity (c)	III	0.6037	60.37%
Estrogen receptor binding	+	0.5409	54.09%
Androgen receptor binding	+	0.6242	62.42%
Thyroid receptor binding	-	0.6598	65.98%
Glucocorticoid receptor binding	-	0.6348	63.48%
Aromatase binding	-	0.6439	64.39%
PPAR gamma	+	0.5384	53.84%
Honey bee toxicity	-	0.8974	89.74%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9441	94.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.75%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.69%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.56%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	91.67%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.41%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.18%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.57%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.05%	99.23%
CHEMBL4040	P28482	MAP kinase ERK2	84.95%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.29%	97.09%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.31%	85.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72990929
• LOTUS: LTS0208243
• wikiData: Q103816445