Mofczhbpvdesno-uhfffaoysa-

Details

• Internal ID: a57f0d3b-e835-4253-af77-8b12ff0e0fd3
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 5-hydroxy-2-prop-1-en-2-ylbenzo[f][1]benzofuran-4,9-dione
• SMILES (Canonical): CC(=C)C1=CC2=C(O1)C(=O)C3=C(C2=O)C(=CC=C3)O
• SMILES (Isomeric): CC(=C)C1=CC2=C(O1)C(=O)C3=C(C2=O)C(=CC=C3)O
• InChI: InChI=1S/C15H10O4/c1-7(2)11-6-9-13(17)12-8(4-3-5-10(12)16)14(18)15(9)19-11/h3-6,16H,1H2,2H3
• InChI Key: MOFCZHBPVDESNO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₀O₄
• Molecular Weight: 254.24 g/mol
• Exact Mass: 254.05790880 g/mol
• Topological Polar Surface Area (TPSA): 67.50 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 2.79
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 5-hydroxy-2-(1-methyl-ethenyl)naphtho[2,3-b ]furan-4,9-dione
• InChI=1/C15H10O4/c1-7(2)11-6-9-13(17)12-8(4-3-5-10(12)16)14(18)15(9)19-11/h3-6,16H,1H2,2H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.6485	64.85%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7315	73.15%
OATP2B1 inhibitior	-	0.7156	71.56%
OATP1B1 inhibitior	+	0.9090	90.90%
OATP1B3 inhibitior	+	0.9621	96.21%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8955	89.55%
P-glycoprotein inhibitior	-	0.8174	81.74%
P-glycoprotein substrate	-	0.8590	85.90%
CYP3A4 substrate	+	0.5105	51.05%
CYP2C9 substrate	-	0.6368	63.68%
CYP2D6 substrate	-	0.8542	85.42%
CYP3A4 inhibition	-	0.6252	62.52%
CYP2C9 inhibition	+	0.7947	79.47%
CYP2C19 inhibition	+	0.6278	62.78%
CYP2D6 inhibition	-	0.8971	89.71%
CYP1A2 inhibition	+	0.9297	92.97%
CYP2C8 inhibition	-	0.7450	74.50%
CYP inhibitory promiscuity	+	0.7831	78.31%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9343	93.43%
Carcinogenicity (trinary)	Non-required	0.3984	39.84%
Eye corrosion	-	0.9753	97.53%
Eye irritation	+	0.9025	90.25%
Skin irritation	-	0.5855	58.55%
Skin corrosion	-	0.9383	93.83%
Ames mutagenesis	+	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7984	79.84%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.5489	54.89%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.5723	57.23%
Acute Oral Toxicity (c)	II	0.4178	41.78%
Estrogen receptor binding	+	0.7306	73.06%
Androgen receptor binding	+	0.6983	69.83%
Thyroid receptor binding	+	0.5134	51.34%
Glucocorticoid receptor binding	+	0.6266	62.66%
Aromatase binding	+	0.7053	70.53%
PPAR gamma	+	0.7439	74.39%
Honey bee toxicity	-	0.8501	85.01%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9941	99.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	99.49%	91.49%
CHEMBL2581	P07339	Cathepsin D	98.69%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.61%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.42%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.26%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.04%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.53%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.96%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.61%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.68%	93.65%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.50%	99.15%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.15%	96.67%
CHEMBL2535	P11166	Glucose transporter	80.27%	98.75%

Plants that contains it

• Newbouldia laevis

Cross-Links

• PubChem: 11064960
• LOTUS: LTS0160117
• wikiData: Q105168846