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Peganetin

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 77f09d39-b599-4b2e-afac-312f88d088bc
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [3,4,5-trihydroxy-6-[4-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H54O25/c1-14-27(47)30(50)34(54)40(60-14)66-37-25(13-59-39-33(53)31(51)28(48)23(11-43)63-39)65-42(38(36(37)56)67-41-35(55)32(52)29(49)24(64-41)12-58-15(2)44)61-18-8-19(45)26-20(46)10-21(62-22(26)9-18)16-4-6-17(57-3)7-5-16/h4-10,14,23-25,27-43,45,47-56H,11-13H2,1-3H3
InChI Key QOZYYIZALVCMCA-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H54O25
Molecular Weight 958.90 g/mol
Exact Mass 958.29541720 g/mol
Topological Polar Surface Area (TPSA) 378.00 Ų
XlogP -3.60
Atomic LogP (AlogP) -4.58
H-Bond Acceptor 25
H-Bond Donor 12
Rotatable Bonds 14

Synonyms

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109517-74-0
[3,4,5-trihydroxy-6-[4-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
(3,4,5-trihydroxy-6-(4-hydroxy-2-(5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl)oxy-6-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl)oxyoxan-2-yl)methyl acetate
RefChem:367884
DTXSID00911228
5-Hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-acetylhexopyranosyl-(1->2)-[6-deoxyhexopyranosyl-(1->4)]-[hexopyranosyl-(1->6)]hexopyranoside

2D Structure

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2D Structure of Peganetin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5526 55.26%
Caco-2 - 0.8812 88.12%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.5570 55.70%
OATP2B1 inhibitior - 0.7198 71.98%
OATP1B1 inhibitior + 0.8808 88.08%
OATP1B3 inhibitior + 0.9522 95.22%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7580 75.80%
P-glycoprotein inhibitior + 0.6555 65.55%
P-glycoprotein substrate + 0.6600 66.00%
CYP3A4 substrate + 0.6662 66.62%
CYP2C9 substrate - 0.8246 82.46%
CYP2D6 substrate - 0.8713 87.13%
CYP3A4 inhibition - 0.9685 96.85%
CYP2C9 inhibition - 0.9463 94.63%
CYP2C19 inhibition - 0.9523 95.23%
CYP2D6 inhibition - 0.9586 95.86%
CYP1A2 inhibition - 0.9548 95.48%
CYP2C8 inhibition + 0.7426 74.26%
CYP inhibitory promiscuity - 0.8946 89.46%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6848 68.48%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9088 90.88%
Skin irritation - 0.8476 84.76%
Skin corrosion - 0.9598 95.98%
Ames mutagenesis - 0.6064 60.64%
Human Ether-a-go-go-Related Gene inhibition + 0.7214 72.14%
Micronuclear + 0.5233 52.33%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.9370 93.70%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.9024 90.24%
Acute Oral Toxicity (c) III 0.6846 68.46%
Estrogen receptor binding + 0.8430 84.30%
Androgen receptor binding + 0.6276 62.76%
Thyroid receptor binding + 0.5492 54.92%
Glucocorticoid receptor binding + 0.6250 62.50%
Aromatase binding + 0.5436 54.36%
PPAR gamma + 0.7618 76.18%
Honey bee toxicity - 0.6653 66.53%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.8430 84.30%

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 99.74% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.74% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 98.63% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.58% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.62% 89.00%
CHEMBL2581 P07339 Cathepsin D 96.17% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.12% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.32% 99.15%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 92.89% 81.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.58% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.27% 96.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.27% 86.92%
CHEMBL3401 O75469 Pregnane X receptor 90.03% 94.73%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 87.88% 87.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.43% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.23% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.54% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.54% 95.89%
CHEMBL4208 P20618 Proteasome component C5 82.74% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.64% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.37% 96.00%
CHEMBL3194 P02766 Transthyretin 81.33% 90.71%
CHEMBL1907 P15144 Aminopeptidase N 81.05% 93.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.84% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 80.56% 91.19%

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.
Arcangelisia flava
Peganum harmala
Penianthus zenkeri

Cross-Links

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PubChem 5491743
LOTUS LTS0147308
wikiData Q105190308