7-hydroxy-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one

Details

• Internal ID: de323d9b-2047-4626-854b-566936e566cd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 7-hydroxy-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one
• InChI: InChI=1S/C15H16O3/c1-7-5-13-14(9(3)15(17)18-13)11-4-8(2)12(16)6-10(7)11/h4,6-7,13,16H,5H2,1-3H3
• InChI Key: CNHPRYNNWGQLLZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₃
• Molecular Weight: 244.28 g/mol
• Exact Mass: 244.109944368 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.91
• H-Bond Acceptor: 3
• 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	+	1.0000	100.00%
Caco-2	+	0.8739	87.39%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6501	65.01%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9134	91.34%
OATP1B3 inhibitior	+	0.9582	95.82%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8269	82.69%
P-glycoprotein inhibitior	-	0.9657	96.57%
P-glycoprotein substrate	-	0.8155	81.55%
CYP3A4 substrate	+	0.5405	54.05%
CYP2C9 substrate	+	0.5918	59.18%
CYP2D6 substrate	-	0.8522	85.22%
CYP3A4 inhibition	-	0.7107	71.07%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	-	0.5117	51.17%
CYP2D6 inhibition	-	0.8959	89.59%
CYP1A2 inhibition	+	0.8274	82.74%
CYP2C8 inhibition	-	0.7977	79.77%
CYP inhibitory promiscuity	+	0.6871	68.71%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Danger	0.4576	45.76%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.6559	65.59%
Skin irritation	-	0.6144	61.44%
Skin corrosion	-	0.9546	95.46%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6567	65.67%
Micronuclear	+	0.5459	54.59%
Hepatotoxicity	+	0.6802	68.02%
skin sensitisation	+	0.5233	52.33%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.6359	63.59%
Acute Oral Toxicity (c)	III	0.4774	47.74%
Estrogen receptor binding	+	0.5794	57.94%
Androgen receptor binding	+	0.6988	69.88%
Thyroid receptor binding	+	0.5934	59.34%
Glucocorticoid receptor binding	-	0.6447	64.47%
Aromatase binding	-	0.8422	84.22%
PPAR gamma	+	0.6017	60.17%
Honey bee toxicity	-	0.9372	93.72%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9925	99.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.39%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.18%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.02%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.72%	85.14%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.95%	93.40%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.24%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.81%	86.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.42%	93.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.64%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.63%	92.94%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.98%	93.65%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.47%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	80.14%	94.73%

Plants that contains it

• Heritiera littoralis

Cross-Links

• PubChem: 14682426
• LOTUS: LTS0140152
• wikiData: Q104965790