Phomopsichin A

Details

• Internal ID: 1c1c8022-7adf-4d82-a9f4-e6bad03287f3
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: methyl (1R,3S)-7-hydroxy-1-methoxy-3-methyl-10-oxo-3,4-dihydro-1H-pyrano[4,3-b]chromene-9-carboxylate
• InChI: InChI=1S/C16H16O7/c1-7-4-10-13(16(21-3)22-7)14(18)12-9(15(19)20-2)5-8(17)6-11(12)23-10/h5-7,16-17H,4H2,1-3H3/t7-,16+/m0/s1
• InChI Key: PGWKRBJNCRRVGG-HYORBCNSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₇
• Molecular Weight: 320.29 g/mol
• Exact Mass: 320.08960285 g/mol
• Topological Polar Surface Area (TPSA): 91.30 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.89
• H-Bond Acceptor: 7
• 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	+	0.9620	96.20%
Caco-2	+	0.6013	60.13%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7215	72.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8377	83.77%
OATP1B3 inhibitior	+	0.9377	93.77%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7086	70.86%
P-glycoprotein inhibitior	-	0.5939	59.39%
P-glycoprotein substrate	-	0.6120	61.20%
CYP3A4 substrate	+	0.5632	56.32%
CYP2C9 substrate	-	0.5706	57.06%
CYP2D6 substrate	-	0.8684	86.84%
CYP3A4 inhibition	-	0.9009	90.09%
CYP2C9 inhibition	-	0.9309	93.09%
CYP2C19 inhibition	-	0.9513	95.13%
CYP2D6 inhibition	-	0.8582	85.82%
CYP1A2 inhibition	-	0.5358	53.58%
CYP2C8 inhibition	-	0.5879	58.79%
CYP inhibitory promiscuity	-	0.9334	93.34%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9413	94.13%
Carcinogenicity (trinary)	Non-required	0.5532	55.32%
Eye corrosion	-	0.9803	98.03%
Eye irritation	-	0.4776	47.76%
Skin irritation	-	0.8270	82.70%
Skin corrosion	-	0.9768	97.68%
Ames mutagenesis	+	0.5063	50.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.5626	56.26%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	-	0.5192	51.92%
skin sensitisation	-	0.9238	92.38%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.5767	57.67%
Acute Oral Toxicity (c)	II	0.4343	43.43%
Estrogen receptor binding	+	0.8300	83.00%
Androgen receptor binding	+	0.7069	70.69%
Thyroid receptor binding	-	0.5797	57.97%
Glucocorticoid receptor binding	+	0.7122	71.22%
Aromatase binding	+	0.5882	58.82%
PPAR gamma	+	0.6841	68.41%
Honey bee toxicity	-	0.8569	85.69%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9072	90.72%

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	99.26%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.65%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.13%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	90.05%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.26%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.98%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	87.93%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.43%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.58%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.37%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.64%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.13%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	84.32%	91.19%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.05%	94.42%
CHEMBL4208	P20618	Proteasome component C5	83.71%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.32%	95.56%
CHEMBL2535	P11166	Glucose transporter	81.19%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590404
• LOTUS: LTS0140274
• wikiData: Q105208750