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methyl 5-ethylidene-4-[2-[[5-[1-[2-[3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-2-hydroxyethyl]-3-hydroxy-2-methylcyclopentyl]methoxy]-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 79536503-aa21-4976-8e3d-e150896f82df
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name methyl 5-ethylidene-4-[2-[[5-[1-[2-[3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-2-hydroxyethyl]-3-hydroxy-2-methylcyclopentyl]methoxy]-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)OCC3C(C(CC3C(CO)OC(=O)CC4C(=COC(C4=CC)OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC)O)C
SMILES (Isomeric) CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(CC3C(CO)OC(=O)CC4C(=COC(C4=CC)OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC)O)C
InChI InChI=1S/C43H62O24/c1-6-18-20(24(38(56)58-4)15-61-40(18)66-42-36(54)34(52)32(50)28(12-45)64-42)9-30(48)60-14-23-17(3)26(47)8-22(23)27(11-44)63-31(49)10-21-19(7-2)41(62-16-25(21)39(57)59-5)67-43-37(55)35(53)33(51)29(13-46)65-43/h6-7,15-17,20-23,26-29,32-37,40-47,50-55H,8-14H2,1-5H3
InChI Key JYBKCIUKRPQKJY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H62O24
Molecular Weight 962.90 g/mol
Exact Mass 962.36310284 g/mol
Topological Polar Surface Area (TPSA) 363.00 Ų
XlogP -3.40
Atomic LogP (AlogP) -3.57
H-Bond Acceptor 24
H-Bond Donor 10
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 5-ethylidene-4-[2-[[5-[1-[2-[3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-2-hydroxyethyl]-3-hydroxy-2-methylcyclopentyl]methoxy]-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 - 0.6606 66.06%
Caco-2 - 0.8673 86.73%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7657 76.57%
OATP2B1 inhibitior - 0.8654 86.54%
OATP1B1 inhibitior + 0.7083 70.83%
OATP1B3 inhibitior + 0.9430 94.30%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9410 94.10%
P-glycoprotein inhibitior + 0.7418 74.18%
P-glycoprotein substrate + 0.6109 61.09%
CYP3A4 substrate + 0.6866 68.66%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8894 88.94%
CYP3A4 inhibition - 0.8738 87.38%
CYP2C9 inhibition - 0.9172 91.72%
CYP2C19 inhibition - 0.8969 89.69%
CYP2D6 inhibition - 0.9197 91.97%
CYP1A2 inhibition - 0.9133 91.33%
CYP2C8 inhibition + 0.6547 65.47%
CYP inhibitory promiscuity - 0.9617 96.17%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7408 74.08%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9030 90.30%
Skin irritation - 0.7558 75.58%
Skin corrosion - 0.9564 95.64%
Ames mutagenesis + 0.5646 56.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7323 73.23%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.7477 74.77%
skin sensitisation - 0.8963 89.63%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.6276 62.76%
Acute Oral Toxicity (c) III 0.5140 51.40%
Estrogen receptor binding + 0.8151 81.51%
Androgen receptor binding + 0.6846 68.46%
Thyroid receptor binding + 0.5514 55.14%
Glucocorticoid receptor binding + 0.7661 76.61%
Aromatase binding + 0.5729 57.29%
PPAR gamma + 0.7789 77.89%
Honey bee toxicity - 0.6696 66.96%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.8439 84.39%

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 98.24% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.33% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.22% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.44% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.07% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 89.44% 94.73%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.63% 94.80%
CHEMBL340 P08684 Cytochrome P450 3A4 88.29% 91.19%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 88.26% 95.83%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.22% 99.17%
CHEMBL1951 P21397 Monoamine oxidase A 87.82% 91.49%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.70% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.18% 86.33%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 84.58% 80.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.47% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.52% 89.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.89% 86.92%
CHEMBL5028 O14672 ADAM10 81.85% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 81.01% 92.50%
CHEMBL2996 Q05655 Protein kinase C delta 80.72% 97.79%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.66% 94.33%

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.
Jasminum sambac

Cross-Links

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PubChem 162844250
LOTUS LTS0155047
wikiData Q105136905