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[(2S,3S,4R,5R)-2,5-bis(acetyloxymethyl)-2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-4-hydroxyoxolan-3-yl] (Z)-3-(3-hydroxyphenyl)prop-2-enoate

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 511d368c-25ab-42ad-8214-ff67df4efa36
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name [(2S,3S,4R,5R)-2,5-bis(acetyloxymethyl)-2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-4-hydroxyoxolan-3-yl] (Z)-3-(3-hydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H38O18/c1-15(32)41-12-22-25(39)29(47-24(38)10-9-20-7-6-8-21(37)11-20)31(48-22,14-43-17(3)34)49-30-28(45-19(5)36)26(40)27(44-18(4)35)23(46-30)13-42-16(2)33/h6-11,22-23,25-30,37,39-40H,12-14H2,1-5H3/b10-9-/t22-,23-,25-,26+,27-,28-,29+,30-,31+/m1/s1
InChI Key YTERZBXYMRSCJV-WWXINNHQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H38O18
Molecular Weight 698.60 g/mol
Exact Mass 698.20581436 g/mol
Topological Polar Surface Area (TPSA) 246.00 Ų
XlogP -0.40
Atomic LogP (AlogP) -0.57
H-Bond Acceptor 18
H-Bond Donor 3
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3S,4R,5R)-2,5-bis(acetyloxymethyl)-2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-4-hydroxyoxolan-3-yl] (Z)-3-(3-hydroxyphenyl)prop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7406 74.06%
Caco-2 - 0.8611 86.11%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.8623 86.23%
OATP2B1 inhibitior - 0.7172 71.72%
OATP1B1 inhibitior + 0.8372 83.72%
OATP1B3 inhibitior + 0.8410 84.10%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8724 87.24%
P-glycoprotein inhibitior + 0.7717 77.17%
P-glycoprotein substrate - 0.6197 61.97%
CYP3A4 substrate + 0.6658 66.58%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8806 88.06%
CYP3A4 inhibition - 0.8504 85.04%
CYP2C9 inhibition - 0.8215 82.15%
CYP2C19 inhibition - 0.8393 83.93%
CYP2D6 inhibition - 0.9381 93.81%
CYP1A2 inhibition - 0.8662 86.62%
CYP2C8 inhibition + 0.7831 78.31%
CYP inhibitory promiscuity - 0.6363 63.63%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9528 95.28%
Carcinogenicity (trinary) Non-required 0.5944 59.44%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9166 91.66%
Skin irritation - 0.8216 82.16%
Skin corrosion - 0.9555 95.55%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3858 38.58%
Micronuclear - 0.6352 63.52%
Hepatotoxicity - 0.8226 82.26%
skin sensitisation - 0.8441 84.41%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.7968 79.68%
Acute Oral Toxicity (c) III 0.5272 52.72%
Estrogen receptor binding + 0.8374 83.74%
Androgen receptor binding + 0.6300 63.00%
Thyroid receptor binding + 0.5890 58.90%
Glucocorticoid receptor binding + 0.7004 70.04%
Aromatase binding + 0.5594 55.94%
PPAR gamma + 0.7601 76.01%
Honey bee toxicity - 0.7283 72.83%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6255 62.55%
Fish aquatic toxicity + 0.9765 97.65%

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 99.09% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.94% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.52% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 97.23% 94.73%
CHEMBL2581 P07339 Cathepsin D 94.75% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.83% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.47% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.47% 96.00%
CHEMBL226 P30542 Adenosine A1 receptor 90.08% 95.93%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.93% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.99% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.34% 94.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.00% 95.50%
CHEMBL1951 P21397 Monoamine oxidase A 86.42% 91.49%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 84.65% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.36% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.34% 99.17%
CHEMBL4208 P20618 Proteasome component C5 84.10% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.86% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.42% 85.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.81% 95.89%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.05% 94.62%

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.
Prunus maximowiczii

Cross-Links

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PubChem 163190730
LOTUS LTS0165961
wikiData Q105361337