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[4-Acetyloxy-3,5-dihydroxy-6-[4-hydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)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 0cefaba5-c646-4757-9db5-8a787d03bf66
Taxonomy Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
IUPAC Name [4-acetyloxy-3,5-dihydroxy-6-[4-hydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILES (Canonical) CC(=O)OC1C(C(OC(C1O)OC2(C(C(C(O2)CO)O)OC(=O)C=CC3=CC(=C(C(=C3)OC)O)OC)CO)COC(=O)C=CC4=CC(=C(C(=C4)OC)O)OC)O
SMILES (Isomeric) CC(=O)OC1C(C(OC(C1O)OC2(C(C(C(O2)CO)O)OC(=O)C=CC3=CC(=C(C(=C3)OC)O)OC)CO)COC(=O)C=CC4=CC(=C(C(=C4)OC)O)OC)O
InChI InChI=1S/C36H44O20/c1-17(39)52-33-30(44)25(15-51-26(40)8-6-18-10-20(47-2)28(42)21(11-18)48-3)53-35(32(33)46)56-36(16-38)34(31(45)24(14-37)55-36)54-27(41)9-7-19-12-22(49-4)29(43)23(13-19)50-5/h6-13,24-25,30-35,37-38,42-46H,14-16H2,1-5H3
InChI Key ZQTCCKBIIGONCD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H44O20
Molecular Weight 796.70 g/mol
Exact Mass 796.24259379 g/mol
Topological Polar Surface Area (TPSA) 285.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -0.85
H-Bond Acceptor 20
H-Bond Donor 7
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4-Acetyloxy-3,5-dihydroxy-6-[4-hydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)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 - 0.6247 62.47%
Caco-2 - 0.8718 87.18%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.6854 68.54%
OATP2B1 inhibitior - 0.8549 85.49%
OATP1B1 inhibitior + 0.8127 81.27%
OATP1B3 inhibitior + 0.9314 93.14%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9565 95.65%
P-glycoprotein inhibitior + 0.7415 74.15%
P-glycoprotein substrate - 0.5437 54.37%
CYP3A4 substrate + 0.6711 67.11%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8700 87.00%
CYP3A4 inhibition - 0.7121 71.21%
CYP2C9 inhibition - 0.7582 75.82%
CYP2C19 inhibition - 0.7659 76.59%
CYP2D6 inhibition - 0.9240 92.40%
CYP1A2 inhibition - 0.8769 87.69%
CYP2C8 inhibition + 0.6763 67.63%
CYP inhibitory promiscuity - 0.5571 55.71%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9628 96.28%
Carcinogenicity (trinary) Non-required 0.6203 62.03%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9071 90.71%
Skin irritation - 0.8572 85.72%
Skin corrosion - 0.9572 95.72%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7120 71.20%
Micronuclear - 0.5526 55.26%
Hepatotoxicity - 0.7944 79.44%
skin sensitisation - 0.8211 82.11%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.8399 83.99%
Acute Oral Toxicity (c) III 0.5748 57.48%
Estrogen receptor binding + 0.8387 83.87%
Androgen receptor binding + 0.6564 65.64%
Thyroid receptor binding + 0.5772 57.72%
Glucocorticoid receptor binding + 0.6751 67.51%
Aromatase binding + 0.6091 60.91%
PPAR gamma + 0.7779 77.79%
Honey bee toxicity - 0.6774 67.74%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9282 92.82%

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 99.47% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.80% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.04% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 97.32% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.00% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.24% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 92.99% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.56% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.96% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.04% 86.92%
CHEMBL340 P08684 Cytochrome P450 3A4 87.70% 91.19%
CHEMBL5255 O00206 Toll-like receptor 4 86.68% 92.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.37% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.23% 92.94%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.16% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.50% 92.62%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.88% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.00% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.25% 96.90%

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.
Polygala virgata

Cross-Links

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PubChem 162865273
LOTUS LTS0003759
wikiData Q105381737