Aporpinone B

Details

• Internal ID: fc7f8d20-4fb5-4434-98a4-b711f7009a2a
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (5E)-5-[1-hydroxy-4-(oxiran-2-yl)but-3-yn-2-ylidene]furan-2-one
• SMILES (Canonical): C1C(O1)C#CC(=C2C=CC(=O)O2)CO
• SMILES (Isomeric): C1C(O1)C#C/C(=C\2/C=CC(=O)O2)/CO
• InChI: InChI=1S/C10H8O4/c11-5-7(1-2-8-6-13-8)9-3-4-10(12)14-9/h3-4,8,11H,5-6H2/b9-7+
• InChI Key: WYMTWRGLKSMOPA-VQHVLOKHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₈O₄
• Molecular Weight: 192.17 g/mol
• Exact Mass: 192.04225873 g/mol
• Topological Polar Surface Area (TPSA): 59.10 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): -0.25
• 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	+	0.9553	95.53%
Caco-2	-	0.5284	52.84%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6744	67.44%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9198	91.98%
OATP1B3 inhibitior	+	0.9527	95.27%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8609	86.09%
P-glycoprotein inhibitior	-	0.9727	97.27%
P-glycoprotein substrate	-	0.9174	91.74%
CYP3A4 substrate	-	0.5465	54.65%
CYP2C9 substrate	+	0.5912	59.12%
CYP2D6 substrate	-	0.8655	86.55%
CYP3A4 inhibition	-	0.9059	90.59%
CYP2C9 inhibition	-	0.8373	83.73%
CYP2C19 inhibition	-	0.7779	77.79%
CYP2D6 inhibition	-	0.9068	90.68%
CYP1A2 inhibition	-	0.7180	71.80%
CYP2C8 inhibition	-	0.9233	92.33%
CYP inhibitory promiscuity	-	0.7856	78.56%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8528	85.28%
Carcinogenicity (trinary)	Danger	0.5239	52.39%
Eye corrosion	-	0.8885	88.85%
Eye irritation	-	0.5965	59.65%
Skin irritation	-	0.5490	54.90%
Skin corrosion	-	0.7627	76.27%
Ames mutagenesis	+	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6535	65.35%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.7267	72.67%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.5248	52.48%
Acute Oral Toxicity (c)	III	0.3579	35.79%
Estrogen receptor binding	-	0.6860	68.60%
Androgen receptor binding	-	0.6913	69.13%
Thyroid receptor binding	-	0.5319	53.19%
Glucocorticoid receptor binding	+	0.5393	53.93%
Aromatase binding	-	0.6202	62.02%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8530	85.30%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	-	0.5203	52.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	95.94%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.24%	91.11%
CHEMBL2581	P07339	Cathepsin D	84.71%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.39%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.37%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.59%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.00%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.11%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10104027
• LOTUS: LTS0275526
• wikiData: Q77370297