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Eryciboside 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

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Internal ID 0ddadf14-063e-43f5-9b5d-a40269869041
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(3S,4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(6,8-dimethoxy-2-oxochromen-7-yl)oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
SMILES (Canonical) COC1=CC(=CC(=C1O)OC)C(=O)OCC2(COC(C2O)OCC3C(C(C(C(O3)OC4=C(C=C5C=CC(=O)OC5=C4OC)OC)O)O)O)O
SMILES (Isomeric) COC1=CC(=CC(=C1O)OC)C(=O)OC[C@]2(CO[C@H]([C@@H]2O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC4=C(C=C5C=CC(=O)OC5=C4OC)OC)O)O)O)O
InChI InChI=1S/C31H36O18/c1-40-15-8-14(9-16(41-2)20(15)33)28(38)45-11-31(39)12-46-30(27(31)37)44-10-18-21(34)22(35)23(36)29(47-18)49-25-17(42-3)7-13-5-6-19(32)48-24(13)26(25)43-4/h5-9,18,21-23,27,29-30,33-37,39H,10-12H2,1-4H3/t18-,21-,22+,23-,27+,29+,30-,31-/m1/s1
InChI Key YIKMDUILDWUKKL-LJCQSLGBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H36O18
Molecular Weight 696.60 g/mol
Exact Mass 696.19016430 g/mol
Topological Polar Surface Area (TPSA) 248.00 Ų
XlogP -0.80
Atomic LogP (AlogP) -0.96
H-Bond Acceptor 18
H-Bond Donor 6
Rotatable Bonds 12

Synonyms

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((3S,4R,5R)-5-(((2R,3S,4S,5R,6S)-6-(6,8-dimethoxy-2-oxochromen-7-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methoxy)-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxy-3,5-dimethoxybenzoate
[(3S,4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(6,8-dimethoxy-2-oxochromen-7-yl)oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
RefChem:137691
CHEMBL1076769

2D Structure

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2D Structure of Eryciboside F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5947 59.47%
Caco-2 - 0.8696 86.96%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6027 60.27%
OATP2B1 inhibitior - 0.5813 58.13%
OATP1B1 inhibitior + 0.8459 84.59%
OATP1B3 inhibitior + 0.9468 94.68%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.6419 64.19%
P-glycoprotein inhibitior + 0.7025 70.25%
P-glycoprotein substrate + 0.5625 56.25%
CYP3A4 substrate + 0.6671 66.71%
CYP2C9 substrate - 0.8218 82.18%
CYP2D6 substrate - 0.8548 85.48%
CYP3A4 inhibition - 0.9380 93.80%
CYP2C9 inhibition - 0.9078 90.78%
CYP2C19 inhibition - 0.8862 88.62%
CYP2D6 inhibition - 0.9355 93.55%
CYP1A2 inhibition - 0.8667 86.67%
CYP2C8 inhibition + 0.7864 78.64%
CYP inhibitory promiscuity - 0.9084 90.84%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5697 56.97%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9105 91.05%
Skin irritation - 0.8307 83.07%
Skin corrosion - 0.9489 94.89%
Ames mutagenesis - 0.5854 58.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4425 44.25%
Micronuclear + 0.5574 55.74%
Hepatotoxicity + 0.5052 50.52%
skin sensitisation - 0.8529 85.29%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.9606 96.06%
Acute Oral Toxicity (c) III 0.5575 55.75%
Estrogen receptor binding + 0.8423 84.23%
Androgen receptor binding + 0.6617 66.17%
Thyroid receptor binding + 0.5761 57.61%
Glucocorticoid receptor binding + 0.7549 75.49%
Aromatase binding + 0.7001 70.01%
PPAR gamma + 0.7547 75.47%
Honey bee toxicity - 0.8176 81.76%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6866 68.66%
Fish aquatic toxicity + 0.8992 89.92%

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 99.42% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.22% 94.00%
CHEMBL220 P22303 Acetylcholinesterase 93.71% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.30% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.89% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.45% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.90% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.69% 92.62%
CHEMBL2535 P11166 Glucose transporter 88.55% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.61% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.17% 96.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.93% 97.21%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.90% 99.17%
CHEMBL4208 P20618 Proteasome component C5 85.64% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.28% 97.09%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.74% 96.90%
CHEMBL2581 P07339 Cathepsin D 84.61% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.31% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.94% 96.09%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 83.13% 94.03%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.59% 89.62%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.20% 92.94%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 82.11% 94.42%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.57% 96.95%

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 46185077
NPASS NPC169645