(5-Methyl-4,9-dioxobenzo[f][1]benzofuran-3-yl)methyl formate

Details

• Internal ID: f787d9b1-a18a-48c2-8ae9-5cdd6a38bc2c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: (5-methyl-4,9-dioxobenzo[f][1]benzofuran-3-yl)methyl formate
• InChI: InChI=1S/C15H10O5/c1-8-3-2-4-10-11(8)14(18)12-9(5-19-7-16)6-20-15(12)13(10)17/h2-4,6-7H,5H2,1H3
• InChI Key: OIVPIPQHGVUCJC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₀O₅
• Molecular Weight: 270.24 g/mol
• Exact Mass: 270.05282342 g/mol
• Topological Polar Surface Area (TPSA): 73.60 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.04
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9923	99.23%
Caco-2	+	0.5976	59.76%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7198	71.98%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9261	92.61%
OATP1B3 inhibitior	+	0.9545	95.45%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5125	51.25%
P-glycoprotein inhibitior	-	0.7894	78.94%
P-glycoprotein substrate	-	0.8230	82.30%
CYP3A4 substrate	+	0.5433	54.33%
CYP2C9 substrate	-	0.8129	81.29%
CYP2D6 substrate	-	0.8830	88.30%
CYP3A4 inhibition	-	0.7890	78.90%
CYP2C9 inhibition	+	0.9394	93.94%
CYP2C19 inhibition	+	0.8828	88.28%
CYP2D6 inhibition	-	0.8873	88.73%
CYP1A2 inhibition	+	0.8768	87.68%
CYP2C8 inhibition	+	0.4654	46.54%
CYP inhibitory promiscuity	+	0.8112	81.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9143	91.43%
Carcinogenicity (trinary)	Non-required	0.5443	54.43%
Eye corrosion	-	0.9273	92.73%
Eye irritation	-	0.5838	58.38%
Skin irritation	-	0.8327	83.27%
Skin corrosion	-	0.9733	97.33%
Ames mutagenesis	+	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6163	61.63%
Micronuclear	+	0.6401	64.01%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.6807	68.07%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.6378	63.78%
Acute Oral Toxicity (c)	III	0.7438	74.38%
Estrogen receptor binding	+	0.6899	68.99%
Androgen receptor binding	+	0.6240	62.40%
Thyroid receptor binding	-	0.7666	76.66%
Glucocorticoid receptor binding	+	0.6724	67.24%
Aromatase binding	+	0.6040	60.40%
PPAR gamma	+	0.6449	64.49%
Honey bee toxicity	-	0.8745	87.45%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9733	97.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.52%	95.56%
CHEMBL2581	P07339	Cathepsin D	97.09%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	95.53%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.65%	86.33%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	86.90%	96.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.58%	91.11%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.50%	90.24%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.83%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.17%	99.23%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.02%	94.80%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.80%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.68%	94.00%
CHEMBL1907	P15144	Aminopeptidase N	81.49%	93.31%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	81.03%	83.14%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.72%	91.71%

Plants that contains it

• Psacalium decompositum

Cross-Links

• PubChem: 163192691
• LOTUS: LTS0141077
• wikiData: Q105192877