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Eryciboside B

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 358146a3-80da-4021-8d31-ea242153811a
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(2R,3R,4R)-4-hydroxy-4-(hydroxymethyl)-2-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxolan-3-yl] 4-hydroxy-3,5-dimethoxybenzoate
SMILES (Canonical) COC1=CC(=CC(=C1O)OC)C(=O)OC2C(OCC2(CO)O)OCC3C(C(C(C(O3)OC4=C(C=C5C=CC(=O)OC5=C4)OC)O)O)O
SMILES (Isomeric) COC1=CC(=CC(=C1O)OC)C(=O)O[C@H]2[C@@H](OC[C@@]2(CO)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC4=C(C=C5C=CC(=O)OC5=C4)OC)O)O)O
InChI InChI=1S/C30H34O17/c1-39-16-6-13-4-5-21(32)44-15(13)9-17(16)45-28-25(36)24(35)23(34)20(46-28)10-42-29-26(30(38,11-31)12-43-29)47-27(37)14-7-18(40-2)22(33)19(8-14)41-3/h4-9,20,23-26,28-29,31,33-36,38H,10-12H2,1-3H3/t20-,23-,24+,25-,26+,28-,29-,30-/m1/s1
InChI Key XDFZHOCRMUCACA-VMTFMPDUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H34O17
Molecular Weight 666.60 g/mol
Exact Mass 666.17959961 g/mol
Topological Polar Surface Area (TPSA) 239.00 Ų
XlogP -0.80
Atomic LogP (AlogP) -0.97
H-Bond Acceptor 17
H-Bond Donor 6
Rotatable Bonds 11

Synonyms

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((2R,3R,4R)-4-hydroxy-4-(hydroxymethyl)-2-(((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxan-2-yl)methoxy)oxolan-3-yl) 4-hydroxy-3,5-dimethoxybenzoate
[(2R,3R,4R)-4-hydroxy-4-(hydroxymethyl)-2-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxolan-3-yl] 4-hydroxy-3,5-dimethoxybenzoate
RefChem:137690
CHEMBL1076768

2D Structure

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2D Structure of Eryciboside B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5551 55.51%
Caco-2 - 0.8698 86.98%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5453 54.53%
OATP2B1 inhibitior + 0.5528 55.28%
OATP1B1 inhibitior + 0.7856 78.56%
OATP1B3 inhibitior + 0.9556 95.56%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7143 71.43%
P-glycoprotein inhibitior + 0.6882 68.82%
P-glycoprotein substrate + 0.6628 66.28%
CYP3A4 substrate + 0.6775 67.75%
CYP2C9 substrate - 0.8200 82.00%
CYP2D6 substrate - 0.8555 85.55%
CYP3A4 inhibition - 0.9197 91.97%
CYP2C9 inhibition - 0.9196 91.96%
CYP2C19 inhibition - 0.9017 90.17%
CYP2D6 inhibition - 0.9417 94.17%
CYP1A2 inhibition - 0.8741 87.41%
CYP2C8 inhibition + 0.7746 77.46%
CYP inhibitory promiscuity - 0.9106 91.06%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5981 59.81%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9142 91.42%
Skin irritation - 0.8266 82.66%
Skin corrosion - 0.9500 95.00%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6446 64.46%
Micronuclear + 0.5074 50.74%
Hepatotoxicity - 0.6798 67.98%
skin sensitisation - 0.8610 86.10%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.8828 88.28%
Acute Oral Toxicity (c) III 0.5628 56.28%
Estrogen receptor binding + 0.8295 82.95%
Androgen receptor binding + 0.6141 61.41%
Thyroid receptor binding + 0.5188 51.88%
Glucocorticoid receptor binding + 0.7637 76.37%
Aromatase binding + 0.6854 68.54%
PPAR gamma + 0.7221 72.21%
Honey bee toxicity - 0.8200 82.00%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6649 66.49%
Fish aquatic toxicity + 0.8308 83.08%

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 99.54% 91.11%
CHEMBL220 P22303 Acetylcholinesterase 99.06% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.46% 94.00%
CHEMBL2581 P07339 Cathepsin D 94.02% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.73% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.12% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.88% 99.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.74% 92.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.03% 96.09%
CHEMBL4208 P20618 Proteasome component C5 89.98% 90.00%
CHEMBL2535 P11166 Glucose transporter 89.74% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.94% 89.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 87.79% 94.42%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.39% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.28% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.96% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.88% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.88% 96.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.02% 96.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.43% 90.71%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.51% 96.21%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.11% 97.36%
CHEMBL5255 O00206 Toll-like receptor 4 80.99% 92.50%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.84% 89.62%

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 46184810
NPASS NPC84482