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Pisumflavonoside II

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 070d209c-4b93-4852-b2cf-ff71337d3417
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [6-[2-[2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical) C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3OC4C(C(C(OC4OC5=C(OC6=CC(=CC(=C6C5=O)O)OC7C(C(C(C(O7)CO)O)O)O)C8=CC(=C(C=C8)O)O)CO)O)O)CO)O)O)O)O)O)O
SMILES (Isomeric) C1=CC(=CC=C1/C=C/C(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3OC4C(C(C(OC4OC5=C(OC6=CC(=CC(=C6C5=O)O)OC7C(C(C(C(O7)CO)O)O)O)C8=CC(=C(C=C8)O)O)CO)O)O)CO)O)O)O)O)O)O
InChI InChI=1S/C48H56O29/c49-12-24-30(57)35(62)39(66)45(71-24)69-19-10-22(55)29-23(11-19)70-41(17-4-7-20(53)21(54)9-17)42(34(29)61)75-47-44(38(65)32(59)25(13-50)72-47)77-48-43(37(64)31(58)26(14-51)73-48)76-46-40(67)36(63)33(60)27(74-46)15-68-28(56)8-3-16-1-5-18(52)6-2-16/h1-11,24-27,30-33,35-40,43-55,57-60,62-67H,12-15H2/b8-3+
InChI Key CSCMWYBIYIPMJK-FPYGCLRLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H56O29
Molecular Weight 1096.90 g/mol
Exact Mass 1096.29072574 g/mol
Topological Polar Surface Area (TPSA) 470.00 Ų
XlogP -2.90
Atomic LogP (AlogP) -5.45
H-Bond Acceptor 29
H-Bond Donor 17
Rotatable Bonds 16

Synonyms

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(-)-Pisumflavonoside II

2D Structure

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2D Structure of Pisumflavonoside II

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5570 55.70%
Caco-2 - 0.8679 86.79%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.5040 50.40%
OATP2B1 inhibitior - 0.8609 86.09%
OATP1B1 inhibitior + 0.8953 89.53%
OATP1B3 inhibitior + 0.9786 97.86%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7978 79.78%
P-glycoprotein inhibitior + 0.7232 72.32%
P-glycoprotein substrate + 0.5072 50.72%
CYP3A4 substrate + 0.7002 70.02%
CYP2C9 substrate - 0.8109 81.09%
CYP2D6 substrate - 0.8693 86.93%
CYP3A4 inhibition - 0.9209 92.09%
CYP2C9 inhibition - 0.8990 89.90%
CYP2C19 inhibition - 0.8708 87.08%
CYP2D6 inhibition - 0.9370 93.70%
CYP1A2 inhibition - 0.9325 93.25%
CYP2C8 inhibition + 0.8759 87.59%
CYP inhibitory promiscuity - 0.7843 78.43%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6850 68.50%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.8991 89.91%
Skin irritation - 0.8335 83.35%
Skin corrosion - 0.9579 95.79%
Ames mutagenesis + 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8181 81.81%
Micronuclear + 0.6533 65.33%
Hepatotoxicity - 0.6946 69.46%
skin sensitisation - 0.8754 87.54%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.9287 92.87%
Acute Oral Toxicity (c) IV 0.4410 44.10%
Estrogen receptor binding + 0.7775 77.75%
Androgen receptor binding + 0.7176 71.76%
Thyroid receptor binding + 0.5507 55.07%
Glucocorticoid receptor binding + 0.5968 59.68%
Aromatase binding + 0.5757 57.57%
PPAR gamma + 0.7647 76.47%
Honey bee toxicity - 0.6402 64.02%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9324 93.24%

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%
CHEMBL1951 P21397 Monoamine oxidase A 99.38% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.47% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.89% 86.33%
CHEMBL3194 P02766 Transthyretin 95.20% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.85% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.65% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.94% 99.15%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 91.66% 95.64%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.37% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.78% 94.45%
CHEMBL2581 P07339 Cathepsin D 90.35% 98.95%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.45% 86.92%
CHEMBL3401 O75469 Pregnane X receptor 88.98% 94.73%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 87.26% 95.78%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 86.72% 80.78%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.91% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.05% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.26% 94.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.83% 97.28%
CHEMBL242 Q92731 Estrogen receptor beta 80.63% 98.35%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.30% 85.14%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.08% 95.83%

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.
There are no matching plants.

Cross-Links

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PubChem 131752258
LOTUS LTS0253100
wikiData Q104969074