[(2R)-2-(4-acetyloxy-3-methoxyphenyl)-3-(4-acetyloxyphenyl)propyl] acetate

Details

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Internal ID 73364525-b72f-4f7e-9521-b3a1e8e5deb3
Taxonomy Phenylpropanoids and polyketides > Stilbenes
IUPAC Name [(2R)-2-(4-acetyloxy-3-methoxyphenyl)-3-(4-acetyloxyphenyl)propyl] acetate
SMILES (Canonical) CC(=O)OCC(CC1=CC=C(C=C1)OC(=O)C)C2=CC(=C(C=C2)OC(=O)C)OC
SMILES (Isomeric) CC(=O)OC[C@H](CC1=CC=C(C=C1)OC(=O)C)C2=CC(=C(C=C2)OC(=O)C)OC
InChI InChI=1S/C22H24O7/c1-14(23)27-13-19(11-17-5-8-20(9-6-17)28-15(2)24)18-7-10-21(29-16(3)25)22(12-18)26-4/h5-10,12,19H,11,13H2,1-4H3/t19-/m0/s1
InChI Key LQVWLBNZBDVKMM-IBGZPJMESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H24O7
Molecular Weight 400.40 g/mol
Exact Mass 400.15220310 g/mol
Topological Polar Surface Area (TPSA) 88.10 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.44
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R)-2-(4-acetyloxy-3-methoxyphenyl)-3-(4-acetyloxyphenyl)propyl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9920 99.20%
Caco-2 + 0.5108 51.08%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.8933 89.33%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8968 89.68%
OATP1B3 inhibitior + 0.8953 89.53%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9801 98.01%
P-glycoprotein inhibitior + 0.9115 91.15%
P-glycoprotein substrate - 0.5905 59.05%
CYP3A4 substrate + 0.5238 52.38%
CYP2C9 substrate - 0.6120 61.20%
CYP2D6 substrate - 0.8064 80.64%
CYP3A4 inhibition - 0.7027 70.27%
CYP2C9 inhibition + 0.6147 61.47%
CYP2C19 inhibition + 0.6450 64.50%
CYP2D6 inhibition - 0.9071 90.71%
CYP1A2 inhibition + 0.8268 82.68%
CYP2C8 inhibition - 0.5746 57.46%
CYP inhibitory promiscuity + 0.5570 55.70%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6991 69.91%
Carcinogenicity (trinary) Non-required 0.6626 66.26%
Eye corrosion - 0.9823 98.23%
Eye irritation - 0.9386 93.86%
Skin irritation - 0.8887 88.87%
Skin corrosion - 0.9904 99.04%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7976 79.76%
Micronuclear - 0.6260 62.60%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.9240 92.40%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.5614 56.14%
Mitochondrial toxicity - 0.9500 95.00%
Nephrotoxicity - 0.5693 56.93%
Acute Oral Toxicity (c) III 0.7056 70.56%
Estrogen receptor binding + 0.8770 87.70%
Androgen receptor binding + 0.5383 53.83%
Thyroid receptor binding + 0.6504 65.04%
Glucocorticoid receptor binding + 0.8882 88.82%
Aromatase binding - 0.6384 63.84%
PPAR gamma + 0.6081 60.81%
Honey bee toxicity - 0.7446 74.46%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6149 61.49%
Fish aquatic toxicity + 0.9944 99.44%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.38% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.47% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.15% 99.17%
CHEMBL1255126 O15151 Protein Mdm4 93.96% 90.20%
CHEMBL2535 P11166 Glucose transporter 93.35% 98.75%
CHEMBL4208 P20618 Proteasome component C5 91.12% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.76% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.97% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.53% 96.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.89% 91.11%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.07% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.01% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.99% 92.62%
CHEMBL3492 P49721 Proteasome Macropain subunit 86.08% 90.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.48% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.12% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.72% 96.95%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 80.69% 96.09%

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.
Pinus taeda

Cross-Links

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PubChem 162860711
LOTUS LTS0155755
wikiData Q105155906