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(3-heptyl-5-hydroxyphenyl) 2-heptyl-4-hydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate

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 b4cfd50f-fd5d-4829-8b5e-91eba4ad7cd3
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name (3-heptyl-5-hydroxyphenyl) 2-heptyl-4-hydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H58O15/c1-3-5-7-9-11-13-22-15-24(41)18-26(16-22)51-37(49)30-23(14-12-10-8-6-4-2)17-25(42)19-27(30)52-39-36(48)34(46)32(44)29(54-39)21-50-38-35(47)33(45)31(43)28(20-40)53-38/h15-19,28-29,31-36,38-48H,3-14,20-21H2,1-2H3/t28-,29-,31+,32+,33+,34+,35-,36-,38-,39-/m1/s1
InChI Key FTTHHGZRBOOVTE-WNQXWLONSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H58O15
Molecular Weight 766.90 g/mol
Exact Mass 766.37757114 g/mol
Topological Polar Surface Area (TPSA) 245.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 2.35
H-Bond Acceptor 15
H-Bond Donor 9
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3-heptyl-5-hydroxyphenyl) 2-heptyl-4-hydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5210 52.10%
Caco-2 - 0.8820 88.20%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8656 86.56%
OATP2B1 inhibitior - 0.8603 86.03%
OATP1B1 inhibitior + 0.8405 84.05%
OATP1B3 inhibitior + 0.8786 87.86%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.7809 78.09%
P-glycoprotein inhibitior + 0.6535 65.35%
P-glycoprotein substrate + 0.5096 50.96%
CYP3A4 substrate + 0.6746 67.46%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8654 86.54%
CYP3A4 inhibition - 0.6639 66.39%
CYP2C9 inhibition - 0.8209 82.09%
CYP2C19 inhibition - 0.7360 73.60%
CYP2D6 inhibition - 0.9026 90.26%
CYP1A2 inhibition - 0.7052 70.52%
CYP2C8 inhibition + 0.7465 74.65%
CYP inhibitory promiscuity - 0.8405 84.05%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.7318 73.18%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.9043 90.43%
Skin irritation - 0.8166 81.66%
Skin corrosion - 0.9607 96.07%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7870 78.70%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.8198 81.98%
skin sensitisation - 0.8776 87.76%
Respiratory toxicity - 0.7333 73.33%
Reproductive toxicity - 0.5222 52.22%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity + 0.6274 62.74%
Acute Oral Toxicity (c) III 0.6350 63.50%
Estrogen receptor binding + 0.7816 78.16%
Androgen receptor binding + 0.5227 52.27%
Thyroid receptor binding - 0.5835 58.35%
Glucocorticoid receptor binding - 0.6050 60.50%
Aromatase binding + 0.5762 57.62%
PPAR gamma + 0.6310 63.10%
Honey bee toxicity - 0.7449 74.49%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6606 66.06%
Fish aquatic toxicity + 0.9855 98.55%

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
CHEMBL2581 P07339 Cathepsin D 98.36% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.66% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.60% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.32% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 95.90% 94.73%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 94.72% 92.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.68% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.60% 95.89%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.97% 97.29%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.75% 95.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.68% 96.95%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.40% 86.92%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 87.75% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.45% 89.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.03% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 85.25% 92.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.01% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.06% 97.25%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.05% 96.00%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 81.91% 80.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.03% 94.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.82% 94.80%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.73% 85.31%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.39% 95.50%

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 24878795
LOTUS LTS0054389
wikiData Q105001293