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Pongapinone B

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID a1c4519c-5ddf-40c9-935b-572fe3a82543
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavans > 8-prenylated flavans > 8-prenylated flavanones
IUPAC Name (2S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILES (Canonical) CC(=CCC1=C2C(=C(C=C1OC)OC)C(=O)CC(O2)C3=CC4=C(C=C3)OCO4)C
SMILES (Isomeric) CC(=CCC1=C2C(=C(C=C1OC)OC)C(=O)C[C@H](O2)C3=CC4=C(C=C3)OCO4)C
InChI InChI=1S/C23H24O6/c1-13(2)5-7-15-19(25-3)11-21(26-4)22-16(24)10-18(29-23(15)22)14-6-8-17-20(9-14)28-12-27-17/h5-6,8-9,11,18H,7,10,12H2,1-4H3/t18-/m0/s1
InChI Key QNKSZZRDFRCBNL-SFHVURJKSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C23H24O6
Molecular Weight 396.40 g/mol
Exact Mass 396.15728848 g/mol
Topological Polar Surface Area (TPSA) 63.20 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.65
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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146713-94-2
CHEMBL455366
DTXSID90163456
(2S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
4H-1-Benzopyran-4-one, 2-(1,3-benzodioxol-5-yl)-2,3-dihydro-5,7-dimethoxy-8-(3-methyl-2-butenyl)-, (S)-

2D Structure

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2D Structure of Pongapinone B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9926 99.26%
Caco-2 + 0.8991 89.91%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7723 77.23%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8858 88.58%
OATP1B3 inhibitior + 0.8933 89.33%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9667 96.67%
P-glycoprotein inhibitior + 0.9259 92.59%
P-glycoprotein substrate - 0.8274 82.74%
CYP3A4 substrate + 0.5881 58.81%
CYP2C9 substrate - 0.8005 80.05%
CYP2D6 substrate - 0.7748 77.48%
CYP3A4 inhibition + 0.8871 88.71%
CYP2C9 inhibition + 0.6192 61.92%
CYP2C19 inhibition + 0.8897 88.97%
CYP2D6 inhibition - 0.7222 72.22%
CYP1A2 inhibition + 0.5117 51.17%
CYP2C8 inhibition - 0.6976 69.76%
CYP inhibitory promiscuity + 0.9397 93.97%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5866 58.66%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.8624 86.24%
Skin irritation - 0.7964 79.64%
Skin corrosion - 0.9549 95.49%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4390 43.90%
Micronuclear - 0.5200 52.00%
Hepatotoxicity + 0.5927 59.27%
skin sensitisation - 0.7149 71.49%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity + 0.5476 54.76%
Acute Oral Toxicity (c) III 0.4760 47.60%
Estrogen receptor binding + 0.9021 90.21%
Androgen receptor binding + 0.6428 64.28%
Thyroid receptor binding + 0.6255 62.55%
Glucocorticoid receptor binding + 0.8338 83.38%
Aromatase binding - 0.6469 64.69%
PPAR gamma + 0.7783 77.83%
Honey bee toxicity - 0.6984 69.84%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9885 98.85%

Targets

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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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.61% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.57% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.43% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.26% 85.14%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 95.13% 94.80%
CHEMBL2581 P07339 Cathepsin D 93.75% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.77% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.36% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.70% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.15% 92.62%
CHEMBL3401 O75469 Pregnane X receptor 88.72% 94.73%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 88.33% 85.30%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.70% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.00% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.50% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.23% 99.17%
CHEMBL240 Q12809 HERG 85.15% 89.76%
CHEMBL4208 P20618 Proteasome component C5 84.64% 90.00%
CHEMBL2535 P11166 Glucose transporter 83.64% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.63% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.94% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.40% 89.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.01% 96.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.71% 94.00%
CHEMBL1929 P47989 Xanthine dehydrogenase 80.72% 96.12%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.30% 95.89%

Plants that contains it

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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.
Pongamia pinnata

Cross-Links

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PubChem 127022
NPASS NPC155063
LOTUS LTS0116591
wikiData Q105130539