7-Methoxyporriolide

Details

• Internal ID: bbaca517-42a0-4766-ab1b-59eac263ce6f
• Taxonomy: Organoheterocyclic compounds > Isocoumarans > Isobenzofuranones > Phthalides
• IUPAC Name: 6-hydroxy-4,7-dimethoxy-5-methyl-3H-2-benzofuran-1-one
• InChI: InChI=1S/C11H12O5/c1-5-8(12)10(15-3)7-6(9(5)14-2)4-16-11(7)13/h12H,4H2,1-3H3
• InChI Key: VPSFUTBCAJMRTM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₅
• Molecular Weight: 224.21 g/mol
• Exact Mass: 224.06847348 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.39
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9842	98.42%
Caco-2	+	0.5677	56.77%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6993	69.93%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.9502	95.02%
OATP1B3 inhibitior	+	0.9372	93.72%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8692	86.92%
P-glycoprotein inhibitior	-	0.9106	91.06%
P-glycoprotein substrate	-	0.9557	95.57%
CYP3A4 substrate	-	0.5163	51.63%
CYP2C9 substrate	-	0.5948	59.48%
CYP2D6 substrate	-	0.8420	84.20%
CYP3A4 inhibition	-	0.7704	77.04%
CYP2C9 inhibition	-	0.5565	55.65%
CYP2C19 inhibition	-	0.6475	64.75%
CYP2D6 inhibition	-	0.9532	95.32%
CYP1A2 inhibition	+	0.7425	74.25%
CYP2C8 inhibition	-	0.9127	91.27%
CYP inhibitory promiscuity	-	0.6006	60.06%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5417	54.17%
Eye corrosion	-	0.9582	95.82%
Eye irritation	+	0.9352	93.52%
Skin irritation	-	0.7666	76.66%
Skin corrosion	-	0.9765	97.65%
Ames mutagenesis	+	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7090	70.90%
Micronuclear	+	0.6240	62.40%
Hepatotoxicity	+	0.6698	66.98%
skin sensitisation	-	0.7290	72.90%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.4877	48.77%
Acute Oral Toxicity (c)	II	0.4313	43.13%
Estrogen receptor binding	+	0.6824	68.24%
Androgen receptor binding	-	0.7079	70.79%
Thyroid receptor binding	-	0.6827	68.27%
Glucocorticoid receptor binding	-	0.5517	55.17%
Aromatase binding	-	0.7598	75.98%
PPAR gamma	-	0.6722	67.22%
Honey bee toxicity	-	0.9363	93.63%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.8572	85.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	97.61%	98.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.22%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.79%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.29%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.23%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.17%	94.00%
CHEMBL2581	P07339	Cathepsin D	86.04%	98.95%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.48%	95.64%
CHEMBL2535	P11166	Glucose transporter	81.33%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.57%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684031
• LOTUS: LTS0160484
• wikiData: Q105290968