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methyl 5-ethylidene-4-[2-[6-[2-[4-[2-[3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxyphenyl]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

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 d84c7514-6809-490b-83c4-33c98a01af35
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name methyl 5-ethylidene-4-[2-[6-[2-[4-[2-[3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxyphenyl]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
SMILES (Canonical) CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OC3C(OC(C(C3O)O)OCCC4=CC=C(C=C4)OC(=O)CC5C(=COC(C5=CC)OC6C(C(C(C(O6)CO)O)O)O)C(=O)OC)CO
SMILES (Isomeric) CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OC3C(OC(C(C3O)O)OCCC4=CC=C(C=C4)OC(=O)CC5C(=COC(C5=CC)OC6C(C(C(C(O6)CO)O)O)O)C(=O)OC)CO
InChI InChI=1S/C48H64O27/c1-5-22-24(26(42(62)64-3)18-67-44(22)74-47-38(59)35(56)33(54)28(15-49)70-47)13-31(52)69-21-9-7-20(8-10-21)11-12-66-46-40(61)37(58)41(30(17-51)72-46)73-32(53)14-25-23(6-2)45(68-19-27(25)43(63)65-4)75-48-39(60)36(57)34(55)29(16-50)71-48/h5-10,18-19,24-25,28-30,33-41,44-51,54-61H,11-17H2,1-4H3
InChI Key AAEUKEAICZSAHT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H64O27
Molecular Weight 1073.00 g/mol
Exact Mass 1072.36349676 g/mol
Topological Polar Surface Area (TPSA) 402.00 Ų
XlogP -3.90
Atomic LogP (AlogP) -4.13
H-Bond Acceptor 27
H-Bond Donor 11
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 5-ethylidene-4-[2-[6-[2-[4-[2-[3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxyphenyl]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7737 77.37%
Caco-2 - 0.8609 86.09%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7410 74.10%
OATP2B1 inhibitior - 0.8639 86.39%
OATP1B1 inhibitior + 0.7424 74.24%
OATP1B3 inhibitior + 0.9195 91.95%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9786 97.86%
P-glycoprotein inhibitior + 0.7447 74.47%
P-glycoprotein substrate + 0.6218 62.18%
CYP3A4 substrate + 0.6942 69.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8820 88.20%
CYP3A4 inhibition - 0.8850 88.50%
CYP2C9 inhibition - 0.7649 76.49%
CYP2C19 inhibition - 0.7835 78.35%
CYP2D6 inhibition - 0.9032 90.32%
CYP1A2 inhibition - 0.8628 86.28%
CYP2C8 inhibition + 0.7621 76.21%
CYP inhibitory promiscuity - 0.8319 83.19%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6315 63.15%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.8997 89.97%
Skin irritation - 0.8106 81.06%
Skin corrosion - 0.9544 95.44%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8089 80.89%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.7966 79.66%
skin sensitisation - 0.8540 85.40%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.7135 71.35%
Acute Oral Toxicity (c) III 0.6873 68.73%
Estrogen receptor binding + 0.8118 81.18%
Androgen receptor binding + 0.7168 71.68%
Thyroid receptor binding + 0.6112 61.12%
Glucocorticoid receptor binding + 0.7635 76.35%
Aromatase binding + 0.5950 59.50%
PPAR gamma + 0.8145 81.45%
Honey bee toxicity - 0.6357 63.57%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity + 0.6754 67.54%

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 98.18% 96.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 96.34% 86.92%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.40% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.40% 99.17%
CHEMBL2581 P07339 Cathepsin D 92.53% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.17% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 92.07% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.16% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.49% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.67% 94.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 86.00% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.62% 95.89%
CHEMBL2243 O00519 Anandamide amidohydrolase 83.10% 97.53%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.66% 94.33%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.25% 95.83%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.56% 92.62%

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.
Ligustrum lucidum

Cross-Links

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PubChem 163090193
LOTUS LTS0179123
wikiData Q104907874