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Jasnudifloside K

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 60531b77-438d-4350-a947-f9215458a3ef
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(1R,2R,3S,5S)-3-hydroxy-2-methyl-5-[(2S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentyl]methoxy]-2-oxoethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H52O18/c1-5-15-17(19(30(44)45-4)12-48-31(15)51-33-29(43)27(41)25(39)22(9-35)50-33)7-23(37)46-11-18-14(3)20(36)6-16(18)13(2)10-47-32-28(42)26(40)24(38)21(8-34)49-32/h5,12-14,16-18,20-22,24-29,31-36,38-43H,6-11H2,1-4H3/b15-5+/t13-,14-,16+,17+,18+,20+,21-,22-,24-,25-,26+,27+,28-,29-,31+,32-,33+/m1/s1
InChI Key LQGIUKGEJMQURS-LFDGXWIJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H52O18
Molecular Weight 736.80 g/mol
Exact Mass 736.31536481 g/mol
Topological Polar Surface Area (TPSA) 281.00 Ų
XlogP -2.40
Atomic LogP (AlogP) -3.20
H-Bond Acceptor 18
H-Bond Donor 9
Rotatable Bonds 13

Synonyms

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methyl (4S,5E,6S)-5-ethylidene-4-(2-(((1R,2R,3S,5S)-3-hydroxy-2-methyl-5-((2S)-1-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxypropan-2-yl)cyclopentyl)methoxy)-2-oxoethyl)-6-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4H-pyran-3-carboxylate
methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(1R,2R,3S,5S)-3-hydroxy-2-methyl-5-[(2S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentyl]methoxy]-2-oxoethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
RefChem:150367
454208-80-1
(-)-Jasnudifloside K

2D Structure

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2D Structure of Jasnudifloside K

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6005 60.05%
Caco-2 - 0.8858 88.58%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7567 75.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7091 70.91%
OATP1B3 inhibitior + 0.9375 93.75%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7789 77.89%
P-glycoprotein inhibitior + 0.6444 64.44%
P-glycoprotein substrate + 0.6324 63.24%
CYP3A4 substrate + 0.6855 68.55%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8894 88.94%
CYP3A4 inhibition - 0.8198 81.98%
CYP2C9 inhibition - 0.9113 91.13%
CYP2C19 inhibition - 0.8896 88.96%
CYP2D6 inhibition - 0.9267 92.67%
CYP1A2 inhibition - 0.9073 90.73%
CYP2C8 inhibition + 0.6112 61.12%
CYP inhibitory promiscuity - 0.9654 96.54%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7224 72.24%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9187 91.87%
Skin irritation - 0.7407 74.07%
Skin corrosion - 0.9570 95.70%
Ames mutagenesis + 0.5755 57.55%
Human Ether-a-go-go-Related Gene inhibition + 0.7492 74.92%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.7176 71.76%
skin sensitisation - 0.9044 90.44%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.7850 78.50%
Acute Oral Toxicity (c) III 0.5290 52.90%
Estrogen receptor binding + 0.7923 79.23%
Androgen receptor binding + 0.6073 60.73%
Thyroid receptor binding - 0.5524 55.24%
Glucocorticoid receptor binding + 0.6608 66.08%
Aromatase binding + 0.5414 54.14%
PPAR gamma + 0.6780 67.80%
Honey bee toxicity - 0.6992 69.92%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.9160 91.60%

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 98.43% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.66% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.63% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.94% 97.09%
CHEMBL2581 P07339 Cathepsin D 89.73% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 89.33% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.79% 96.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 87.68% 95.83%
CHEMBL2179 P04062 Beta-glucocerebrosidase 87.59% 85.31%
CHEMBL1951 P21397 Monoamine oxidase A 87.20% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.75% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.53% 99.17%
CHEMBL2996 Q05655 Protein kinase C delta 86.43% 97.79%
CHEMBL340 P08684 Cytochrome P450 3A4 84.28% 91.19%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 83.49% 80.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.36% 86.92%
CHEMBL5028 O14672 ADAM10 82.14% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.12% 86.33%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.04% 94.80%
CHEMBL5255 O00206 Toll-like receptor 4 81.79% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.04% 95.89%
CHEMBL2243 O00519 Anandamide amidohydrolase 80.21% 97.53%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.05% 94.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.02% 96.90%

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 nudiflorum

Cross-Links

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PubChem 163184348
LOTUS LTS0154665
wikiData Q105155516