Pongaglabol

Details

• Internal ID: 16d30d37-9efb-4399-a46b-85079070dd13
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones > Furanoflavones
• IUPAC Name: 5-hydroxy-2-phenylfuro[2,3-h]chromen-4-one
• SMILES (Canonical): C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C4=C(C=C3O)OC=C4
• SMILES (Isomeric): C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C4=C(C=C3O)OC=C4
• InChI: InChI=1S/C17H10O4/c18-12-8-14(10-4-2-1-3-5-10)21-17-11-6-7-20-15(11)9-13(19)16(12)17/h1-9,19H
• InChI Key: USQMGTCZKGEZKA-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₀O₄
• Molecular Weight: 278.26 g/mol
• Exact Mass: 278.05790880 g/mol
• Topological Polar Surface Area (TPSA): 59.70 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.91
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 5-HYDROXY-2-PHENYL-4H-FURO[2,3-H]CHROMEN-4-ONE
• LMPK12110162
• 5-hydroxy-2-phenyl-furo[2,3-h]chromen-4-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	-	0.5989	59.89%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7316	73.16%
OATP2B1 inhibitior	-	0.7165	71.65%
OATP1B1 inhibitior	+	0.9527	95.27%
OATP1B3 inhibitior	+	0.9781	97.81%
MATE1 inhibitior	+	0.6600	66.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5938	59.38%
P-glycoprotein inhibitior	-	0.6074	60.74%
P-glycoprotein substrate	-	0.9084	90.84%
CYP3A4 substrate	-	0.5332	53.32%
CYP2C9 substrate	-	0.6443	64.43%
CYP2D6 substrate	-	0.8503	85.03%
CYP3A4 inhibition	+	0.8870	88.70%
CYP2C9 inhibition	+	0.8616	86.16%
CYP2C19 inhibition	+	0.7321	73.21%
CYP2D6 inhibition	-	0.6619	66.19%
CYP1A2 inhibition	+	0.9216	92.16%
CYP2C8 inhibition	+	0.6100	61.00%
CYP inhibitory promiscuity	+	0.5378	53.78%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.3917	39.17%
Eye corrosion	-	0.9771	97.71%
Eye irritation	+	0.8100	81.00%
Skin irritation	+	0.6040	60.40%
Skin corrosion	-	0.9863	98.63%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6632	66.32%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	-	0.6592	65.92%
skin sensitisation	-	0.8843	88.43%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.8179	81.79%
Acute Oral Toxicity (c)	III	0.5272	52.72%
Estrogen receptor binding	+	0.9531	95.31%
Androgen receptor binding	+	0.9076	90.76%
Thyroid receptor binding	+	0.6840	68.40%
Glucocorticoid receptor binding	+	0.8712	87.12%
Aromatase binding	+	0.9212	92.12%
PPAR gamma	+	0.9546	95.46%
Honey bee toxicity	-	0.8123	81.23%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.8643	86.43%

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	99.17%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.41%	91.49%
CHEMBL2581	P07339	Cathepsin D	95.41%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.81%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.51%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.04%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.72%	99.15%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	89.97%	89.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.71%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.12%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.03%	93.99%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.51%	85.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.25%	95.50%
CHEMBL3959	P16083	Quinone reductase 2	80.58%	89.49%

Plants that contains it

• Millettia erythrocalyx
• Millettia peguensis
• Pongamia pinnata
• Tephrosia purpurea

Cross-Links

• PubChem: 12778491
• LOTUS: LTS0160224
• wikiData: Q105278423