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2-[[4-[2-[3-Acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]propanoic acid

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 4d3405fa-a580-45fc-ad69-3624bc898666
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 2-[[4-[2-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]propanoic acid
SMILES (Canonical) CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)OC3=CC(=C(C(=C3)C)C(=O)NC(C)C(=O)O)O)OC4C(C(C(C(O4)CO)O)O)OC(=O)C)O)OC
SMILES (Isomeric) CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)OC3=CC(=C(C(=C3)C)C(=O)NC(C)C(=O)O)O)OC4C(C(C(C(O4)CO)O)O)OC(=O)C)O)OC
InChI InChI=1S/C36H39NO17/c1-14-8-20(11-22(40)26(14)32(44)37-17(4)33(45)46)51-35(48)28-16(3)9-21(52-34(47)27-15(2)7-19(49-6)10-23(27)41)12-24(28)53-36-31(50-18(5)39)30(43)29(42)25(13-38)54-36/h7-12,17,25,29-31,36,38,40-43H,13H2,1-6H3,(H,37,44)(H,45,46)
InChI Key RBFOMTAWEHHDSX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H39NO17
Molecular Weight 757.70 g/mol
Exact Mass 757.22179878 g/mol
Topological Polar Surface Area (TPSA) 274.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 1.42
H-Bond Acceptor 16
H-Bond Donor 7
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[4-[2-[3-Acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]propanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9184 91.84%
Caco-2 - 0.8654 86.54%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.5632 56.32%
OATP2B1 inhibitior - 0.5575 55.75%
OATP1B1 inhibitior + 0.8529 85.29%
OATP1B3 inhibitior + 0.9304 93.04%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9205 92.05%
P-glycoprotein inhibitior + 0.7619 76.19%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6478 64.78%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8711 87.11%
CYP3A4 inhibition - 0.8211 82.11%
CYP2C9 inhibition - 0.8466 84.66%
CYP2C19 inhibition - 0.8921 89.21%
CYP2D6 inhibition - 0.9139 91.39%
CYP1A2 inhibition - 0.8777 87.77%
CYP2C8 inhibition - 0.5651 56.51%
CYP inhibitory promiscuity - 0.8110 81.10%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6920 69.20%
Eye corrosion - 0.9932 99.32%
Eye irritation - 0.9107 91.07%
Skin irritation - 0.8654 86.54%
Skin corrosion - 0.9625 96.25%
Ames mutagenesis - 0.6054 60.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7293 72.93%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.9120 91.20%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.8529 85.29%
Acute Oral Toxicity (c) III 0.7578 75.78%
Estrogen receptor binding + 0.7843 78.43%
Androgen receptor binding + 0.6109 61.09%
Thyroid receptor binding + 0.5718 57.18%
Glucocorticoid receptor binding + 0.7312 73.12%
Aromatase binding + 0.6026 60.26%
PPAR gamma + 0.7463 74.63%
Honey bee toxicity - 0.6696 66.96%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity - 0.5580 55.80%

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 98.05% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.29% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.35% 99.15%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.71% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.97% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.59% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 91.97% 94.73%
CHEMBL2581 P07339 Cathepsin D 91.79% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.09% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.31% 91.07%
CHEMBL4208 P20618 Proteasome component C5 88.90% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.40% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.98% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.90% 95.50%
CHEMBL4040 P28482 MAP kinase ERK2 86.85% 83.82%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.15% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.74% 91.19%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 84.66% 81.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.60% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 81.52% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.04% 94.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.79% 93.56%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 74185321
LOTUS LTS0244107
wikiData Q104196436