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methyl 9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2R,3R)-3-[(2R,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate

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 18081b72-9feb-4084-81d4-8e755b7c4776
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
IUPAC Name methyl 9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2R,3R)-3-[(2R,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H46O9/c1-17(14-24(30)34-12-10-8-6-5-7-9-11-23(29)33-4)13-21-26(32)25(31)20(16-35-21)15-22-27(36-22)18(2)19(3)28/h14,18-22,25-28,31-32H,5-13,15-16H2,1-4H3/b17-14+/t18-,19+,20+,21+,22-,25-,26+,27-/m1/s1
InChI Key CJKAHSOGVKAYJX-IWCNIMKTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H46O9
Molecular Weight 514.60 g/mol
Exact Mass 514.31418304 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 2.68
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2R,3R)-3-[(2R,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4740 47.40%
Caco-2 - 0.7788 77.88%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8728 87.28%
OATP2B1 inhibitior - 0.5760 57.60%
OATP1B1 inhibitior + 0.8748 87.48%
OATP1B3 inhibitior + 0.9239 92.39%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8705 87.05%
P-glycoprotein inhibitior + 0.5979 59.79%
P-glycoprotein substrate + 0.5329 53.29%
CYP3A4 substrate + 0.6560 65.60%
CYP2C9 substrate - 0.8041 80.41%
CYP2D6 substrate - 0.8909 89.09%
CYP3A4 inhibition - 0.8202 82.02%
CYP2C9 inhibition - 0.8779 87.79%
CYP2C19 inhibition - 0.7991 79.91%
CYP2D6 inhibition - 0.9096 90.96%
CYP1A2 inhibition - 0.7973 79.73%
CYP2C8 inhibition - 0.9585 95.85%
CYP inhibitory promiscuity - 0.9757 97.57%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6564 65.64%
Eye corrosion - 0.9848 98.48%
Eye irritation - 0.9190 91.90%
Skin irritation - 0.7541 75.41%
Skin corrosion - 0.9551 95.51%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4624 46.24%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.8883 88.83%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity - 0.5222 52.22%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.7444 74.44%
Acute Oral Toxicity (c) III 0.6495 64.95%
Estrogen receptor binding + 0.7469 74.69%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding - 0.6264 62.64%
Glucocorticoid receptor binding + 0.5641 56.41%
Aromatase binding + 0.5408 54.08%
PPAR gamma - 0.5444 54.44%
Honey bee toxicity - 0.7971 79.71%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity - 0.5676 56.76%
Fish aquatic toxicity + 0.9244 92.44%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.34% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.34% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.32% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.21% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.84% 94.45%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 93.75% 95.71%
CHEMBL3437 Q16853 Amine oxidase, copper containing 91.86% 94.00%
CHEMBL2581 P07339 Cathepsin D 91.76% 98.95%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 90.47% 98.75%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.41% 85.31%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 90.25% 94.33%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.70% 97.29%
CHEMBL5255 O00206 Toll-like receptor 4 89.32% 92.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.23% 96.47%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.09% 96.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 87.97% 97.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.81% 90.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.43% 91.07%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.09% 91.24%
CHEMBL1829 O15379 Histone deacetylase 3 86.04% 95.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.83% 91.19%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.75% 89.34%
CHEMBL3401 O75469 Pregnane X receptor 85.75% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.69% 100.00%
CHEMBL325 Q13547 Histone deacetylase 1 83.51% 95.92%
CHEMBL221 P23219 Cyclooxygenase-1 83.06% 90.17%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.05% 95.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 82.83% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.69% 95.89%
CHEMBL1075317 P61964 WD repeat-containing protein 5 81.93% 96.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.89% 95.17%
CHEMBL3776 Q14790 Caspase-8 81.70% 97.06%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.34% 93.10%
CHEMBL5028 O14672 ADAM10 80.61% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.20% 89.00%

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 162924610
LOTUS LTS0128218
wikiData Q104961257