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5-ethylidene-4-[2-[2-[8-ethylidene-17-methyl-3,11-dioxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadec-4-en-15-yl]propoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid

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 ecb2bba4-ebf0-4fbc-9ece-40163bae0fdf
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name 5-ethylidene-4-[2-[2-[8-ethylidene-17-methyl-3,11-dioxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadec-4-en-15-yl]propoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid
SMILES (Canonical) CC=C1C2CC(=O)OCC3C(C(CC3C(C)COC(=O)CC4C(=COC(C4=CC)OC5C(C(C(C(O5)CO)O)O)O)C(=O)O)OC(=O)C2=COC1OC6C(C(C(C(O6)CO)O)O)O)C
SMILES (Isomeric) CC=C1C2CC(=O)OCC3C(C(CC3C(C)COC(=O)CC4C(=COC(C4=CC)OC5C(C(C(C(O5)CO)O)O)O)C(=O)O)OC(=O)C2=COC1OC6C(C(C(C(O6)CO)O)O)O)C
InChI InChI=1S/C42H58O22/c1-5-18-21(24(37(53)54)14-58-39(18)63-41-35(51)33(49)31(47)27(10-43)61-41)8-29(45)56-12-16(3)20-7-26-17(4)23(20)13-57-30(46)9-22-19(6-2)40(59-15-25(22)38(55)60-26)64-42-36(52)34(50)32(48)28(11-44)62-42/h5-6,14-17,20-23,26-28,31-36,39-44,47-52H,7-13H2,1-4H3,(H,53,54)
InChI Key OPZTXHFMEBABIP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H58O22
Molecular Weight 914.90 g/mol
Exact Mass 914.34197347 g/mol
Topological Polar Surface Area (TPSA) 333.00 Ų
XlogP -1.90
Atomic LogP (AlogP) -1.99
H-Bond Acceptor 21
H-Bond Donor 9
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-ethylidene-4-[2-[2-[8-ethylidene-17-methyl-3,11-dioxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadec-4-en-15-yl]propoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7141 71.41%
Caco-2 - 0.8676 86.76%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7981 79.81%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7494 74.94%
OATP1B3 inhibitior + 0.8958 89.58%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7715 77.15%
P-glycoprotein inhibitior + 0.7390 73.90%
P-glycoprotein substrate + 0.6839 68.39%
CYP3A4 substrate + 0.6963 69.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8883 88.83%
CYP3A4 inhibition - 0.8163 81.63%
CYP2C9 inhibition - 0.9155 91.55%
CYP2C19 inhibition - 0.9070 90.70%
CYP2D6 inhibition - 0.9375 93.75%
CYP1A2 inhibition - 0.8544 85.44%
CYP2C8 inhibition + 0.6470 64.70%
CYP inhibitory promiscuity - 0.9252 92.52%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6620 66.20%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9029 90.29%
Skin irritation - 0.6598 65.98%
Skin corrosion - 0.9511 95.11%
Ames mutagenesis + 0.5845 58.45%
Human Ether-a-go-go-Related Gene inhibition + 0.7081 70.81%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.9096 90.96%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.7132 71.32%
Acute Oral Toxicity (c) III 0.5475 54.75%
Estrogen receptor binding + 0.7715 77.15%
Androgen receptor binding + 0.6985 69.85%
Thyroid receptor binding + 0.5578 55.78%
Glucocorticoid receptor binding + 0.7688 76.88%
Aromatase binding + 0.5474 54.74%
PPAR gamma + 0.7839 78.39%
Honey bee toxicity - 0.6396 63.96%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.9773 97.73%

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 96.54% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.62% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.99% 95.56%
CHEMBL2581 P07339 Cathepsin D 93.08% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.42% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.31% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.90% 93.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.88% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.80% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.46% 96.00%
CHEMBL299 P17252 Protein kinase C alpha 86.21% 98.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.69% 94.45%
CHEMBL220 P22303 Acetylcholinesterase 85.15% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.29% 96.61%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.48% 99.23%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.23% 91.71%
CHEMBL5255 O00206 Toll-like receptor 4 81.76% 92.50%
CHEMBL1951 P21397 Monoamine oxidase A 81.19% 91.49%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.28% 95.50%

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 mesnyi

Cross-Links

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PubChem 163034341
LOTUS LTS0256367
wikiData Q105196665