Pterophyllin 2

Details

• Internal ID: 680b4962-1416-4726-a100-22c687fee7e4
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Angular furanocoumarins
• IUPAC Name: 9-methyl-2-prop-1-en-2-ylfuro[3,2-c]chromen-4-one
• SMILES (Canonical): CC1=C2C(=CC=C1)OC(=O)C3=C2OC(=C3)C(=C)C
• SMILES (Isomeric): CC1=C2C(=CC=C1)OC(=O)C3=C2OC(=C3)C(=C)C
• InChI: InChI=1S/C15H12O3/c1-8(2)12-7-10-14(17-12)13-9(3)5-4-6-11(13)18-15(10)16/h4-7H,1H2,2-3H3
• InChI Key: VQUALAOMJNCAIH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₃
• Molecular Weight: 240.25 g/mol
• Exact Mass: 240.078644241 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.88
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 210231-09-7
• 9-Methyl-2-prop-1-en-2-ylfuro[3,2-c]chromen-4-one
• AKOS040746265

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.7998	79.98%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6770	67.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9218	92.18%
OATP1B3 inhibitior	+	0.9278	92.78%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7453	74.53%
P-glycoprotein inhibitior	-	0.7435	74.35%
P-glycoprotein substrate	-	0.8486	84.86%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6475	64.75%
CYP2D6 substrate	-	0.8701	87.01%
CYP3A4 inhibition	+	0.9492	94.92%
CYP2C9 inhibition	-	0.6417	64.17%
CYP2C19 inhibition	+	0.6871	68.71%
CYP2D6 inhibition	-	0.7352	73.52%
CYP1A2 inhibition	+	0.8073	80.73%
CYP2C8 inhibition	-	0.8164	81.64%
CYP inhibitory promiscuity	+	0.8106	81.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.3867	38.67%
Eye corrosion	-	0.9432	94.32%
Eye irritation	+	0.6565	65.65%
Skin irritation	+	0.5103	51.03%
Skin corrosion	-	0.9577	95.77%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5471	54.71%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	+	0.4757	47.57%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.7454	74.54%
Acute Oral Toxicity (c)	II	0.3750	37.50%
Estrogen receptor binding	+	0.6251	62.51%
Androgen receptor binding	+	0.6590	65.90%
Thyroid receptor binding	+	0.5854	58.54%
Glucocorticoid receptor binding	+	0.7614	76.14%
Aromatase binding	+	0.7794	77.94%
PPAR gamma	+	0.6655	66.55%
Honey bee toxicity	-	0.8965	89.65%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9866	98.66%

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	97.01%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.64%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	95.26%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.89%	95.56%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	93.11%	93.65%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.48%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.01%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.62%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.43%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.71%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.48%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	84.26%	91.49%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.51%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.27%	96.95%

Plants that contains it

• Ekebergia pterophylla

Cross-Links

• PubChem: 10977554
• LOTUS: LTS0170775
• wikiData: Q105291501