Marilone B

Details

• Internal ID: 56decd32-0a8f-48bd-b411-345baea235bc
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Benzofuranones
• IUPAC Name: 5-hydroxy-7-methoxy-3,6-dimethyl-3H-2-benzofuran-1-one
• SMILES (Canonical): CC1C2=CC(=C(C(=C2C(=O)O1)OC)C)O
• SMILES (Isomeric): CC1C2=CC(=C(C(=C2C(=O)O1)OC)C)O
• InChI: InChI=1S/C11H12O4/c1-5-8(12)4-7-6(2)15-11(13)9(7)10(5)14-3/h4,6,12H,1-3H3
• InChI Key: IYTMUCSYFZJIAH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₄
• Molecular Weight: 208.21 g/mol
• Exact Mass: 208.07355886 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.94
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9901	99.01%
Caco-2	+	0.5289	52.89%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6694	66.94%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.8931	89.31%
OATP1B3 inhibitior	+	0.9548	95.48%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9526	95.26%
P-glycoprotein inhibitior	-	0.9291	92.91%
P-glycoprotein substrate	-	0.9524	95.24%
CYP3A4 substrate	-	0.5100	51.00%
CYP2C9 substrate	-	0.5948	59.48%
CYP2D6 substrate	-	0.8420	84.20%
CYP3A4 inhibition	-	0.8395	83.95%
CYP2C9 inhibition	-	0.8535	85.35%
CYP2C19 inhibition	-	0.7557	75.57%
CYP2D6 inhibition	-	0.9420	94.20%
CYP1A2 inhibition	+	0.8250	82.50%
CYP2C8 inhibition	-	0.7386	73.86%
CYP inhibitory promiscuity	-	0.6712	67.12%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.4702	47.02%
Eye corrosion	-	0.8980	89.80%
Eye irritation	+	0.8513	85.13%
Skin irritation	-	0.7262	72.62%
Skin corrosion	-	0.9839	98.39%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7422	74.22%
Micronuclear	+	0.6959	69.59%
Hepatotoxicity	+	0.6065	60.65%
skin sensitisation	-	0.8765	87.65%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.6578	65.78%
Acute Oral Toxicity (c)	II	0.6934	69.34%
Estrogen receptor binding	-	0.4933	49.33%
Androgen receptor binding	-	0.6285	62.85%
Thyroid receptor binding	-	0.5873	58.73%
Glucocorticoid receptor binding	-	0.7327	73.27%
Aromatase binding	-	0.7457	74.57%
PPAR gamma	-	0.6778	67.78%
Honey bee toxicity	-	0.9268	92.68%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9028	90.28%

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	96.67%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.80%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.37%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.31%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.18%	85.14%
CHEMBL2581	P07339	Cathepsin D	86.08%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.36%	93.40%
CHEMBL3401	O75469	Pregnane X receptor	83.57%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.78%	94.00%
CHEMBL2535	P11166	Glucose transporter	81.60%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.39%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.31%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.43%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.17%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 130035016
• LOTUS: LTS0249927
• wikiData: Q105274788