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[5-[3,5-Diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)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 6aa46daf-895f-46b6-af5c-6d136d4f832a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name [5-[3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical) CC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)OC)O)OC(=O)C=CC4=CC(=C(C=C4)O)OC)COC(=O)C=CC5=CC(=C(C=C5)O)OC)OC(=O)C)O)OC(=O)C
SMILES (Isomeric) CC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)OC)O)OC(=O)C=CC4=CC(=C(C=C4)O)OC)COC(=O)C=CC5=CC(=C(C=C5)O)OC)OC(=O)C)O)OC(=O)C
InChI InChI=1S/C48H52O23/c1-25(49)63-23-38-44(66-26(2)50)43(59)45(67-27(3)51)47(68-38)71-48(24-65-40(56)17-11-29-8-14-32(53)35(20-29)61-5)46(69-41(57)18-12-30-9-15-33(54)36(21-30)62-6)42(58)37(70-48)22-64-39(55)16-10-28-7-13-31(52)34(19-28)60-4/h7-21,37-38,42-47,52-54,58-59H,22-24H2,1-6H3
InChI Key FLBSVECXTJOGJU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H52O23
Molecular Weight 996.90 g/mol
Exact Mass 996.28993790 g/mol
Topological Polar Surface Area (TPSA) 314.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.25
H-Bond Acceptor 23
H-Bond Donor 5
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-[3,5-Diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)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 + 0.7432 74.32%
Caco-2 - 0.8653 86.53%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8081 80.81%
OATP2B1 inhibitior - 0.5820 58.20%
OATP1B1 inhibitior + 0.8509 85.09%
OATP1B3 inhibitior + 0.8876 88.76%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9617 96.17%
P-glycoprotein inhibitior + 0.7726 77.26%
P-glycoprotein substrate - 0.6120 61.20%
CYP3A4 substrate + 0.6703 67.03%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8697 86.97%
CYP3A4 inhibition - 0.8368 83.68%
CYP2C9 inhibition - 0.7349 73.49%
CYP2C19 inhibition - 0.7377 73.77%
CYP2D6 inhibition - 0.9229 92.29%
CYP1A2 inhibition - 0.8214 82.14%
CYP2C8 inhibition + 0.7907 79.07%
CYP inhibitory promiscuity - 0.6384 63.84%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9528 95.28%
Carcinogenicity (trinary) Non-required 0.6239 62.39%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9045 90.45%
Skin irritation - 0.8556 85.56%
Skin corrosion - 0.9591 95.91%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7422 74.22%
Micronuclear - 0.5452 54.52%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.8235 82.35%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.8208 82.08%
Acute Oral Toxicity (c) III 0.4921 49.21%
Estrogen receptor binding + 0.8431 84.31%
Androgen receptor binding + 0.7265 72.65%
Thyroid receptor binding + 0.6489 64.89%
Glucocorticoid receptor binding + 0.7348 73.48%
Aromatase binding + 0.5931 59.31%
PPAR gamma + 0.7831 78.31%
Honey bee toxicity - 0.7200 72.00%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5255 52.55%
Fish aquatic toxicity + 0.9825 98.25%

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 99.62% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.67% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.79% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.79% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.27% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 92.48% 91.49%
CHEMBL3401 O75469 Pregnane X receptor 92.24% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.01% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.39% 95.56%
CHEMBL3194 P02766 Transthyretin 91.30% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.75% 85.14%
CHEMBL4208 P20618 Proteasome component C5 90.38% 90.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.46% 95.50%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.40% 97.21%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.00% 92.62%
CHEMBL340 P08684 Cytochrome P450 3A4 84.39% 91.19%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.36% 97.36%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.45% 89.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.23% 99.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.98% 96.95%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 81.78% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.35% 92.50%
CHEMBL2581 P07339 Cathepsin D 80.33% 98.95%

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.
Smilax glabra

Cross-Links

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PubChem 74029828
LOTUS LTS0038309
wikiData Q104996920