PlantaeDB Logo
Login Sign-up

Visartiside F

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

Top
Internal ID ac612248-a9ae-4a3e-a847-49a0a1a54e1a
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name [(3S,4R,5S)-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoxy]-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate
SMILES (Canonical) COC1=C(C=C(C=C1)C=CCOC2C(C(C(C(O2)CO)O)OC3C(C(CO3)(COC(=O)C=CC4=CC=CC=C4)O)O)O)O
SMILES (Isomeric) COC1=C(C=C(C=C1)/C=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@](CO3)(COC(=O)/C=C/C4=CC=CC=C4)O)O)O)O
InChI InChI=1S/C30H36O13/c1-38-21-11-9-19(14-20(21)32)8-5-13-39-28-25(35)26(24(34)22(15-31)42-28)43-29-27(36)30(37,17-41-29)16-40-23(33)12-10-18-6-3-2-4-7-18/h2-12,14,22,24-29,31-32,34-37H,13,15-17H2,1H3/b8-5+,12-10+/t22-,24-,25-,26+,27+,28-,29+,30-/m1/s1
InChI Key BBTWTPYIAYLACY-NADHDMBGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C30H36O13
Molecular Weight 604.60 g/mol
Exact Mass 604.21559120 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP 0.60
Atomic LogP (AlogP) -0.04
H-Bond Acceptor 13
H-Bond Donor 6
Rotatable Bonds 12

Synonyms

Top
((3S,4R,5S)-5-((2R,3R,4S,5R,6R)-3,5-dihydroxy-2-((E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoxy)-6-(hydroxymethyl)oxan-4-yl)oxy-3,4-dihydroxyoxolan-3-yl)methyl (E)-3-phenylprop-2-enoate
[(3S,4R,5S)-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoxy]-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate
RefChem:194491
CHEMBL1077015

2D Structure

Top
2D Structure of Visartiside F

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5565 55.65%
Caco-2 - 0.8898 88.98%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6677 66.77%
OATP2B1 inhibitior - 0.8545 85.45%
OATP1B1 inhibitior + 0.8446 84.46%
OATP1B3 inhibitior + 0.9673 96.73%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7720 77.20%
P-glycoprotein inhibitior - 0.4429 44.29%
P-glycoprotein substrate + 0.5054 50.54%
CYP3A4 substrate + 0.6844 68.44%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8626 86.26%
CYP3A4 inhibition - 0.8523 85.23%
CYP2C9 inhibition - 0.8679 86.79%
CYP2C19 inhibition - 0.8384 83.84%
CYP2D6 inhibition - 0.8879 88.79%
CYP1A2 inhibition - 0.8933 89.33%
CYP2C8 inhibition + 0.7840 78.40%
CYP inhibitory promiscuity - 0.7038 70.38%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5531 55.31%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9371 93.71%
Skin irritation - 0.8201 82.01%
Skin corrosion - 0.9407 94.07%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6832 68.32%
Micronuclear + 0.5433 54.33%
Hepatotoxicity - 0.6341 63.41%
skin sensitisation - 0.7966 79.66%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.8366 83.66%
Acute Oral Toxicity (c) III 0.7366 73.66%
Estrogen receptor binding + 0.7802 78.02%
Androgen receptor binding + 0.6867 68.67%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6090 60.90%
Aromatase binding + 0.6548 65.48%
PPAR gamma + 0.7250 72.50%
Honey bee toxicity - 0.7569 75.69%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5155 51.55%
Fish aquatic toxicity + 0.7531 75.31%

Targets

Top

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 99.51% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 99.03% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 97.89% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.71% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.09% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.19% 89.00%
CHEMBL4302 P08183 P-glycoprotein 1 86.22% 92.98%
CHEMBL5028 O14672 ADAM10 85.60% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.60% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.81% 97.09%
CHEMBL2581 P07339 Cathepsin D 84.76% 98.95%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 83.38% 94.23%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.89% 94.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.36% 95.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.63% 94.08%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.88% 89.67%
CHEMBL1951 P21397 Monoamine oxidase A 80.80% 91.49%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.52% 93.99%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.31% 89.44%
CHEMBL4208 P20618 Proteasome component C5 80.18% 90.00%
CHEMBL3194 P02766 Transthyretin 80.01% 90.71%

Plants that contains it

Top
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.
Viscum articulatum

Cross-Links

Top
PubChem 46184807
NPASS NPC110063
ChEMBL CHEMBL1077015
LOTUS LTS0060409
wikiData Q104923058