Parvisoflavone A

Details

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Internal ID 58045de9-22a5-43f1-aee4-824c5cd9ce86
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Pyranoisoflavonoids
IUPAC Name 3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethylpyrano[2,3-h]chromen-4-one
SMILES (Canonical) CC1(C=CC2=C(O1)C=C(C3=C2OC=C(C3=O)C4=C(C=C(C=C4)O)O)O)C
SMILES (Isomeric) CC1(C=CC2=C(O1)C=C(C3=C2OC=C(C3=O)C4=C(C=C(C=C4)O)O)O)C
InChI InChI=1S/C20H16O6/c1-20(2)6-5-12-16(26-20)8-15(23)17-18(24)13(9-25-19(12)17)11-4-3-10(21)7-14(11)22/h3-9,21-23H,1-2H3
InChI Key FNSFANUGPIQSTR-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C20H16O6
Molecular Weight 352.30 g/mol
Exact Mass 352.09468823 g/mol
Topological Polar Surface Area (TPSA) 96.20 Ų
XlogP 3.60
Atomic LogP (AlogP) 3.76
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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parvisoflavones-A
CHEMBL469631
CHEBI:175498
DTXSID401128073
LMPK12050311
3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethylpyrano[2,3-h]chromen-4-one
3-(2,4-Dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one
3-(2,4-Dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one, 9CI
50277-01-5

2D Structure

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2D Structure of Parvisoflavone A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9809 98.09%
Caco-2 + 0.6445 64.45%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8165 81.65%
OATP2B1 inhibitior - 0.5616 56.16%
OATP1B1 inhibitior + 0.8706 87.06%
OATP1B3 inhibitior + 0.9419 94.19%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.6646 66.46%
P-glycoprotein inhibitior - 0.5726 57.26%
P-glycoprotein substrate - 0.6537 65.37%
CYP3A4 substrate + 0.6075 60.75%
CYP2C9 substrate - 0.6192 61.92%
CYP2D6 substrate - 0.8382 83.82%
CYP3A4 inhibition + 0.7785 77.85%
CYP2C9 inhibition + 0.8869 88.69%
CYP2C19 inhibition + 0.7815 78.15%
CYP2D6 inhibition - 0.8690 86.90%
CYP1A2 inhibition + 0.6195 61.95%
CYP2C8 inhibition + 0.5605 56.05%
CYP inhibitory promiscuity + 0.8056 80.56%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5457 54.57%
Eye corrosion - 0.9900 99.00%
Eye irritation + 0.8295 82.95%
Skin irritation - 0.6978 69.78%
Skin corrosion - 0.9131 91.31%
Ames mutagenesis + 0.5063 50.63%
Human Ether-a-go-go-Related Gene inhibition - 0.5446 54.46%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.5074 50.74%
skin sensitisation - 0.7839 78.39%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity + 0.5504 55.04%
Acute Oral Toxicity (c) III 0.6831 68.31%
Estrogen receptor binding + 0.9548 95.48%
Androgen receptor binding + 0.8378 83.78%
Thyroid receptor binding + 0.7873 78.73%
Glucocorticoid receptor binding + 0.8981 89.81%
Aromatase binding + 0.7588 75.88%
PPAR gamma + 0.9104 91.04%
Honey bee toxicity - 0.8658 86.58%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9778 97.78%

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 99.26% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.34% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.98% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 91.82% 91.49%
CHEMBL4208 P20618 Proteasome component C5 91.76% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.16% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.83% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.31% 94.00%
CHEMBL242 Q92731 Estrogen receptor beta 84.00% 98.35%
CHEMBL3401 O75469 Pregnane X receptor 83.74% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.61% 99.23%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.94% 99.15%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.73% 94.42%
CHEMBL2535 P11166 Glucose transporter 80.56% 98.75%

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.
Eriophorum scheuchzeri
Lupinus luteus
Maclura pomifera
Poecilanthe parviflora

Cross-Links

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PubChem 11710066
LOTUS LTS0024071
wikiData Q104998477