Penicilisorin

Details

• Internal ID: 77ffae4c-1aad-446b-9b5b-7e63b5592217
• Taxonomy: Phenylpropanoids and polyketides > Isocoumarins and derivatives
• IUPAC Name: methyl 8-hydroxy-6-methoxy-1-oxoisochromene-3-carboxylate
• SMILES (Canonical): COC1=CC(=C2C(=C1)C=C(OC2=O)C(=O)OC)O
• SMILES (Isomeric): COC1=CC(=C2C(=C1)C=C(OC2=O)C(=O)OC)O
• InChI: InChI=1S/C12H10O6/c1-16-7-3-6-4-9(11(14)17-2)18-12(15)10(6)8(13)5-7/h3-5,13H,1-2H3
• InChI Key: CSYJJADWZJXBQU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₀O₆
• Molecular Weight: 250.20 g/mol
• Exact Mass: 250.04773803 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.29
• H-Bond Acceptor: 6
• 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	+	0.9507	95.07%
Caco-2	+	0.6781	67.81%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6536	65.36%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8785	87.85%
OATP1B3 inhibitior	+	0.9129	91.29%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8560	85.60%
P-glycoprotein inhibitior	-	0.7266	72.66%
P-glycoprotein substrate	-	0.9224	92.24%
CYP3A4 substrate	-	0.5158	51.58%
CYP2C9 substrate	-	0.5539	55.39%
CYP2D6 substrate	-	0.8658	86.58%
CYP3A4 inhibition	-	0.7754	77.54%
CYP2C9 inhibition	-	0.9092	90.92%
CYP2C19 inhibition	-	0.9225	92.25%
CYP2D6 inhibition	-	0.8992	89.92%
CYP1A2 inhibition	+	0.5822	58.22%
CYP2C8 inhibition	-	0.6892	68.92%
CYP inhibitory promiscuity	-	0.8678	86.78%
UGT catelyzed	+	0.6362	63.62%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5648	56.48%
Eye corrosion	-	0.9444	94.44%
Eye irritation	+	0.7725	77.25%
Skin irritation	-	0.7144	71.44%
Skin corrosion	-	0.9795	97.95%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6948	69.48%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.9414	94.14%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.4637	46.37%
Acute Oral Toxicity (c)	III	0.5798	57.98%
Estrogen receptor binding	+	0.7848	78.48%
Androgen receptor binding	+	0.5876	58.76%
Thyroid receptor binding	-	0.6214	62.14%
Glucocorticoid receptor binding	+	0.5449	54.49%
Aromatase binding	+	0.6148	61.48%
PPAR gamma	-	0.4853	48.53%
Honey bee toxicity	-	0.8917	89.17%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.8623	86.23%

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	98.29%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.68%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.71%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.68%	99.15%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.03%	85.14%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	89.49%	94.42%
CHEMBL4208	P20618	Proteasome component C5	86.66%	90.00%
CHEMBL2581	P07339	Cathepsin D	86.47%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.61%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	85.26%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.17%	86.33%
CHEMBL2535	P11166	Glucose transporter	82.37%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.18%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.19%	95.56%

Plants that contains it

• Isodon longitubus

Cross-Links

• PubChem: 46871990
• NPASS: NPC251500
• LOTUS: LTS0150332
• wikiData: Q77573430