Furomollugin

Details

• Internal ID: 87726241-8b93-4db1-a566-1b85e69134ab
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: methyl 5-hydroxybenzo[g][1]benzofuran-4-carboxylate
• InChI: InChI=1S/C14H10O4/c1-17-14(16)11-10-6-7-18-13(10)9-5-3-2-4-8(9)12(11)15/h2-7,15H,1H3
• InChI Key: AFMYCYWCHKTNNE-UHFFFAOYSA-N
• Popularity: 16 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₀O₄
• Molecular Weight: 242.23 g/mol
• Exact Mass: 242.05790880 g/mol
• Topological Polar Surface Area (TPSA): 59.70 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.08
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 61658-41-1
• methyl 5-hydroxybenzo[g][1]benzofuran-4-carboxylate
• methyl 5-hydroxybenzo(g)(1)benzofuran-4-carboxylate
• RefChem:141829
• CHEMBL464791
• orb1684078
• SCHEMBL30278829
• AFMYCYWCHKTNNE-UHFFFAOYSA-N
• GLXC-18204
• LCA65841
• AKOS032948373
• FS-8880

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9947	99.47%
Caco-2	-	0.6166	61.66%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6867	68.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8457	84.57%
OATP1B3 inhibitior	+	0.9829	98.29%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6904	69.04%
P-glycoprotein inhibitior	-	0.6386	63.86%
P-glycoprotein substrate	-	0.9188	91.88%
CYP3A4 substrate	+	0.5358	53.58%
CYP2C9 substrate	-	0.5803	58.03%
CYP2D6 substrate	-	0.8717	87.17%
CYP3A4 inhibition	-	0.6657	66.57%
CYP2C9 inhibition	+	0.7765	77.65%
CYP2C19 inhibition	+	0.6559	65.59%
CYP2D6 inhibition	-	0.8788	87.88%
CYP1A2 inhibition	+	0.9435	94.35%
CYP2C8 inhibition	+	0.6065	60.65%
CYP inhibitory promiscuity	+	0.6265	62.65%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Warning	0.3820	38.20%
Eye corrosion	-	0.9689	96.89%
Eye irritation	+	0.8240	82.40%
Skin irritation	-	0.6170	61.70%
Skin corrosion	-	0.9847	98.47%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7794	77.94%
Micronuclear	+	0.8759	87.59%
Hepatotoxicity	+	0.5409	54.09%
skin sensitisation	-	0.9178	91.78%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.5671	56.71%
Acute Oral Toxicity (c)	III	0.3863	38.63%
Estrogen receptor binding	+	0.8545	85.45%
Androgen receptor binding	+	0.7276	72.76%
Thyroid receptor binding	-	0.4900	49.00%
Glucocorticoid receptor binding	+	0.8434	84.34%
Aromatase binding	+	0.7993	79.93%
PPAR gamma	+	0.7046	70.46%
Honey bee toxicity	-	0.9465	94.65%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.9705	97.05%

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	98.74%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.16%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.95%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.46%	99.23%
CHEMBL2581	P07339	Cathepsin D	89.93%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.86%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.26%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.77%	94.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.55%	93.65%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	83.84%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.87%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.52%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.83%	99.17%

Plants that contains it

• Galium mollugo
• Ipomoea cairica
• Rubia cordifolia
• Rubia oncotricha

Cross-Links

• PubChem: 10354359
• NPASS: NPC24761
• LOTUS: LTS0016439
• wikiData: Q104397182