Pongapin

Details

Top
Internal ID 63ef72b7-533d-406a-b61e-7e0b82cef943
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavones > Furanoflavones
IUPAC Name 2-(1,3-benzodioxol-5-yl)-3-methoxyfuro[2,3-h]chromen-4-one
SMILES (Canonical) COC1=C(OC2=C(C1=O)C=CC3=C2C=CO3)C4=CC5=C(C=C4)OCO5
SMILES (Isomeric) COC1=C(OC2=C(C1=O)C=CC3=C2C=CO3)C4=CC5=C(C=C4)OCO5
InChI InChI=1S/C19H12O6/c1-21-19-16(20)12-3-5-13-11(6-7-22-13)18(12)25-17(19)10-2-4-14-15(8-10)24-9-23-14/h2-8H,9H2,1H3
InChI Key IGFBIJDAWSAJIF-UHFFFAOYSA-N
Popularity 23 references in papers

Physical and Chemical Properties

Top
Molecular Formula C19H12O6
Molecular Weight 336.30 g/mol
Exact Mass 336.06338810 g/mol
Topological Polar Surface Area (TPSA) 67.10 Ų
XlogP 3.60
Atomic LogP (AlogP) 3.94
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

Top
481-99-2
4H-Furo(2,3-h)-1-benzopyran-4-one, 2-(1,3-benzodioxol-5-yl)-3-methoxy-
CHEMBL577397
SCHEMBL17554011
DTXSID80197422
BDBM50548260
LMPK12111562
2-(benzo[d][1,3]dioxol-5-yl)-3-methoxy-4h-furo[2,3-h]chromen-4-one

2D Structure

Top
2D Structure of Pongapin

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9913 99.13%
Caco-2 - 0.5797 57.97%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7601 76.01%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9572 95.72%
OATP1B3 inhibitior + 0.9840 98.40%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.7327 73.27%
P-glycoprotein inhibitior + 0.8635 86.35%
P-glycoprotein substrate - 0.8197 81.97%
CYP3A4 substrate + 0.5399 53.99%
CYP2C9 substrate - 0.8423 84.23%
CYP2D6 substrate - 0.8020 80.20%
CYP3A4 inhibition + 0.9290 92.90%
CYP2C9 inhibition + 0.9213 92.13%
CYP2C19 inhibition + 0.9644 96.44%
CYP2D6 inhibition + 0.7467 74.67%
CYP1A2 inhibition + 0.7104 71.04%
CYP2C8 inhibition + 0.4701 47.01%
CYP inhibitory promiscuity + 0.9403 94.03%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4141 41.41%
Eye corrosion - 0.9698 96.98%
Eye irritation - 0.8197 81.97%
Skin irritation - 0.7125 71.25%
Skin corrosion - 0.9625 96.25%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6580 65.80%
Micronuclear + 0.8074 80.74%
Hepatotoxicity + 0.6875 68.75%
skin sensitisation - 0.7663 76.63%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.6598 65.98%
Acute Oral Toxicity (c) III 0.7452 74.52%
Estrogen receptor binding + 0.9311 93.11%
Androgen receptor binding + 0.8647 86.47%
Thyroid receptor binding + 0.5238 52.38%
Glucocorticoid receptor binding + 0.9235 92.35%
Aromatase binding + 0.6265 62.65%
PPAR gamma + 0.7669 76.69%
Honey bee toxicity - 0.8197 81.97%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9349 93.49%

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.88% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.73% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 97.66% 96.77%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 96.26% 80.96%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 96.01% 85.30%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 95.99% 94.80%
CHEMBL2581 P07339 Cathepsin D 95.21% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.80% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.62% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.79% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.61% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.45% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.16% 99.23%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 87.11% 85.00%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 87.01% 94.03%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.00% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.74% 96.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 83.74% 93.65%
CHEMBL2535 P11166 Glucose transporter 81.09% 98.75%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.66% 96.00%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 80.36% 95.53%

Plants that contains it

Top
Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Lonchocarpus heptaphyllus
Pongamia pinnata
Pongamia pinnata var. pinnata

Cross-Links

Top
PubChem 3083586
NPASS NPC62640
LOTUS LTS0157631
wikiData Q83070295