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(2R,4R,6R,10Z,12S,14S,16E,18R)-8-ethyl-11,19-dihydroxy-20-[5-[5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6,12,14,18-hexamethyl-9-oxoicosa-10,16-dienoic 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 0934ae32-f711-45c4-9004-883ec75672d4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name (2R,4R,6R,10Z,12S,14S,16E,18R)-8-ethyl-11,19-dihydroxy-20-[5-[5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6,12,14,18-hexamethyl-9-oxoicosa-10,16-dienoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H70O8/c1-11-32(22-27(4)19-26(3)21-30(7)38(45)46)36(44)24-35(43)29(6)20-25(2)13-12-14-28(5)34(42)23-33-15-17-40(10,47-33)37-16-18-39(9,48-37)31(8)41/h12,14,24-34,37,41-43H,11,13,15-23H2,1-10H3,(H,45,46)/b14-12+,35-24-/t25-,26+,27+,28+,29-,30+,31+,32?,33?,34?,37?,39?,40?/m0/s1
InChI Key YHLSUHMNJIULEP-MWMBGKKKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H70O8
Molecular Weight 679.00 g/mol
Exact Mass 678.50706919 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 8.30
Atomic LogP (AlogP) 8.44
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 21

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,4R,6R,10Z,12S,14S,16E,18R)-8-ethyl-11,19-dihydroxy-20-[5-[5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6,12,14,18-hexamethyl-9-oxoicosa-10,16-dienoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9651 96.51%
Caco-2 - 0.8482 84.82%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7096 70.96%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8372 83.72%
OATP1B3 inhibitior + 0.8810 88.10%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9259 92.59%
P-glycoprotein inhibitior + 0.7554 75.54%
P-glycoprotein substrate + 0.5916 59.16%
CYP3A4 substrate + 0.6725 67.25%
CYP2C9 substrate - 0.7965 79.65%
CYP2D6 substrate - 0.8932 89.32%
CYP3A4 inhibition - 0.7171 71.71%
CYP2C9 inhibition - 0.7815 78.15%
CYP2C19 inhibition - 0.7435 74.35%
CYP2D6 inhibition - 0.9329 93.29%
CYP1A2 inhibition - 0.7109 71.09%
CYP2C8 inhibition + 0.5312 53.12%
CYP inhibitory promiscuity - 0.8977 89.77%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5650 56.50%
Eye corrosion - 0.9732 97.32%
Eye irritation - 0.9202 92.02%
Skin irritation - 0.6054 60.54%
Skin corrosion - 0.9325 93.25%
Ames mutagenesis - 0.5454 54.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7453 74.53%
Micronuclear - 0.8100 81.00%
Hepatotoxicity + 0.5181 51.81%
skin sensitisation - 0.8451 84.51%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity - 0.5419 54.19%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.9549 95.49%
Acute Oral Toxicity (c) III 0.3403 34.03%
Estrogen receptor binding + 0.7793 77.93%
Androgen receptor binding + 0.6650 66.50%
Thyroid receptor binding - 0.5066 50.66%
Glucocorticoid receptor binding + 0.7439 74.39%
Aromatase binding + 0.6562 65.62%
PPAR gamma + 0.7138 71.38%
Honey bee toxicity - 0.7886 78.86%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.9693 96.93%

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 97.81% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.85% 98.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.29% 96.47%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.95% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 93.73% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.54% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.67% 94.45%
CHEMBL4246 P42680 Tyrosine-protein kinase TEC 90.11% 82.05%
CHEMBL321 P14780 Matrix metalloproteinase 9 89.21% 92.12%
CHEMBL236 P41143 Delta opioid receptor 88.56% 99.35%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.36% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.07% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.31% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.94% 96.95%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.26% 98.75%
CHEMBL206 P03372 Estrogen receptor alpha 85.96% 97.64%
CHEMBL240 Q12809 HERG 85.29% 89.76%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.42% 96.61%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.99% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.66% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.37% 99.23%
CHEMBL333 P08253 Matrix metalloproteinase-2 82.71% 96.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.70% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.36% 89.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.10% 98.33%
CHEMBL233 P35372 Mu opioid receptor 81.71% 97.93%
CHEMBL5028 O14672 ADAM10 81.68% 97.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.06% 85.14%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 102367691
LOTUS LTS0213279
wikiData Q105348505