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KS 502

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 0bb491e9-cd42-49db-a043-1e7974be1d79
Taxonomy Phenylpropanoids and polyketides > Depsides and depsidones
IUPAC Name 4-[2-[(2S,3R,4R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-heptyl-4-hydroxybenzoyl]oxy-2-heptyl-6-hydroxybenzoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H48O12/c1-3-5-7-9-11-13-20-15-22(36)17-26(45-34-30(40)29(39)31(46-34)25(38)19-35)28(20)33(43)44-23-16-21(14-12-10-8-6-4-2)27(32(41)42)24(37)18-23/h15-18,25,29-31,34-40H,3-14,19H2,1-2H3,(H,41,42)/t25-,29-,30-,31?,34-/m1/s1
InChI Key DXFBFWMLNIWYDA-CEXITYCRSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C34H48O12
Molecular Weight 648.70 g/mol
Exact Mass 648.31457696 g/mol
Topological Polar Surface Area (TPSA) 203.00 Ų
XlogP 7.60
Atomic LogP (AlogP) 4.22
H-Bond Acceptor 11
H-Bond Donor 7
Rotatable Bonds 19

Synonyms

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KS 502
4-[2-[(2S,3R,4R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-heptyl-4-hydroxybenzoyl]oxy-2-heptyl-6-hydroxybenzoic acid
120634-85-7
4-[2-[(2S,3R,4R,5S)-5-[(1R)-1,2-Dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-heptyl-4-hydroxybenzoyl]oxy-2-heptyl-6-hydroxybenzoic acid
DTXSID20923505
DXFBFWMLNIWYDA-CEXITYCRSA-N
2-Heptyl-4-{[2-heptyl-6-(hexofuranosyloxy)-4-hydroxybenzoyl]oxy}-6-hydroxybenzoic acid
Benzoic acid, 2-(beta-D-galactofuranosyloxy)-6-heptyl-4-hydroxy-, 4-carboxy-3-heptyl-5-hydroxyphenyl ester

2D Structure

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2D Structure of KS 502

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8377 83.77%
Caco-2 - 0.8768 87.68%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8403 84.03%
OATP2B1 inhibitior - 0.8564 85.64%
OATP1B1 inhibitior + 0.9128 91.28%
OATP1B3 inhibitior + 0.8977 89.77%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7542 75.42%
BSEP inhibitior + 0.6485 64.85%
P-glycoprotein inhibitior + 0.6840 68.40%
P-glycoprotein substrate - 0.5416 54.16%
CYP3A4 substrate + 0.6426 64.26%
CYP2C9 substrate - 0.8119 81.19%
CYP2D6 substrate - 0.8822 88.22%
CYP3A4 inhibition + 0.8203 82.03%
CYP2C9 inhibition - 0.6866 68.66%
CYP2C19 inhibition - 0.6524 65.24%
CYP2D6 inhibition - 0.8806 88.06%
CYP1A2 inhibition - 0.5405 54.05%
CYP2C8 inhibition + 0.7190 71.90%
CYP inhibitory promiscuity - 0.7368 73.68%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.7466 74.66%
Eye corrosion - 0.9938 99.38%
Eye irritation - 0.8958 89.58%
Skin irritation - 0.7176 71.76%
Skin corrosion - 0.9446 94.46%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7983 79.83%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5521 55.21%
skin sensitisation - 0.8457 84.57%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity + 0.6724 67.24%
Acute Oral Toxicity (c) III 0.5391 53.91%
Estrogen receptor binding + 0.6967 69.67%
Androgen receptor binding + 0.6217 62.17%
Thyroid receptor binding - 0.6339 63.39%
Glucocorticoid receptor binding - 0.5395 53.95%
Aromatase binding - 0.4949 49.49%
PPAR gamma - 0.5206 52.06%
Honey bee toxicity - 0.8065 80.65%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5063 50.63%
Fish aquatic toxicity + 0.9955 99.55%

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 98.29% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.01% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.46% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.37% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 95.04% 89.63%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.76% 95.17%
CHEMBL3401 O75469 Pregnane X receptor 93.65% 94.73%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.62% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.86% 86.33%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 91.65% 92.08%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.24% 90.71%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.24% 97.29%
CHEMBL1914 P06276 Butyrylcholinesterase 90.02% 95.00%
CHEMBL3194 P02766 Transthyretin 88.35% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.47% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.53% 89.00%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 84.47% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.18% 96.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.57% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.50% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.20% 94.45%
CHEMBL4208 P20618 Proteasome component C5 82.06% 90.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.30% 82.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.72% 95.89%

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 129242
LOTUS LTS0210249
wikiData Q82897526