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Visartiside A

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 3f2995ed-60c5-44d0-ad98-dcf0920dc382
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [(2S,3R,4S,5S,6R)-2-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H28O12/c31-14-24-27(37)28(38)29(42-25(36)9-6-15-4-2-1-3-5-15)30(41-24)39-17-11-20(34)26-21(35)13-22(40-23(26)12-17)16-7-8-18(32)19(33)10-16/h1-12,22,24,27-34,37-38H,13-14H2/b9-6+/t22-,24+,27+,28-,29+,30+/m0/s1
InChI Key ZIZXPWFXOVLFSV-SJNSNYLYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H28O12
Molecular Weight 580.50 g/mol
Exact Mass 580.15807632 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 1.95
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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((2S,3R,4S,5S,6R)-2-(((2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl)oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl) (E)-3-phenylprop-2-enoate
[(2S,3R,4S,5S,6R)-2-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate
RefChem:194486
CHEMBL1077012

2D Structure

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2D Structure of Visartiside A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4924 49.24%
Caco-2 - 0.9235 92.35%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.9000 90.00%
Subcellular localzation Mitochondria 0.5182 51.82%
OATP2B1 inhibitior - 0.8328 83.28%
OATP1B1 inhibitior + 0.9006 90.06%
OATP1B3 inhibitior + 0.9769 97.69%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7375 73.75%
P-glycoprotein inhibitior + 0.6126 61.26%
P-glycoprotein substrate - 0.7235 72.35%
CYP3A4 substrate + 0.6510 65.10%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8633 86.33%
CYP3A4 inhibition - 0.8929 89.29%
CYP2C9 inhibition - 0.8940 89.40%
CYP2C19 inhibition - 0.8997 89.97%
CYP2D6 inhibition - 0.9448 94.48%
CYP1A2 inhibition - 0.9305 93.05%
CYP2C8 inhibition + 0.7207 72.07%
CYP inhibitory promiscuity - 0.7995 79.95%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7092 70.92%
Eye corrosion - 0.9923 99.23%
Eye irritation - 0.9064 90.64%
Skin irritation - 0.8151 81.51%
Skin corrosion - 0.9584 95.84%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6883 68.83%
Micronuclear + 0.6633 66.33%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.8796 87.96%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8756 87.56%
Acute Oral Toxicity (c) III 0.3778 37.78%
Estrogen receptor binding + 0.8016 80.16%
Androgen receptor binding + 0.6810 68.10%
Thyroid receptor binding + 0.5399 53.99%
Glucocorticoid receptor binding + 0.5381 53.81%
Aromatase binding - 0.5551 55.51%
PPAR gamma + 0.7446 74.46%
Honey bee toxicity - 0.6651 66.51%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9421 94.21%

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 99.89% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.48% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.47% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.17% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.02% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.35% 89.00%
CHEMBL2581 P07339 Cathepsin D 91.45% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.21% 99.15%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.32% 96.00%
CHEMBL4208 P20618 Proteasome component C5 89.52% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.67% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.58% 99.17%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 87.44% 94.23%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 87.01% 91.71%
CHEMBL3194 P02766 Transthyretin 87.01% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.49% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 85.06% 94.73%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 84.52% 80.78%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.84% 86.92%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.38% 83.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.89% 94.62%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.46% 96.95%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.32% 96.37%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.17% 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.
Swertia punctata
Viscum articulatum

Cross-Links

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PubChem 46184559
NPASS NPC47140
ChEMBL CHEMBL1077012
LOTUS LTS0187242
wikiData Q105377704