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[2-[2,5-Bis(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(5-methylhexanoyloxy)oxan-3-yl] 5-methylheptanoate

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 536858e9-deb0-40b3-9450-9a4558c57769
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name [2-[2,5-bis(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(5-methylhexanoyloxy)oxan-3-yl] 5-methylheptanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H52O15/c1-7-18(4)11-9-13-24(36)44-28-27(43-23(35)12-8-10-17(2)3)25(37)21(14-32)42-30(28)46-31(16-41-20(6)34)29(39)26(38)22(45-31)15-40-19(5)33/h17-18,21-22,25-30,32,37-39H,7-16H2,1-6H3
InChI Key JPADWXDVXFLVFE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H52O15
Molecular Weight 664.70 g/mol
Exact Mass 664.33062095 g/mol
Topological Polar Surface Area (TPSA) 214.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 0.89
H-Bond Acceptor 15
H-Bond Donor 4
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[2,5-Bis(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(5-methylhexanoyloxy)oxan-3-yl] 5-methylheptanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7312 73.12%
Caco-2 - 0.8504 85.04%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8712 87.12%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8145 81.45%
OATP1B3 inhibitior + 0.9174 91.74%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.7802 78.02%
P-glycoprotein inhibitior + 0.7013 70.13%
P-glycoprotein substrate - 0.5241 52.41%
CYP3A4 substrate + 0.6631 66.31%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8932 89.32%
CYP3A4 inhibition - 0.6515 65.15%
CYP2C9 inhibition - 0.8259 82.59%
CYP2C19 inhibition - 0.8359 83.59%
CYP2D6 inhibition - 0.9350 93.50%
CYP1A2 inhibition - 0.8883 88.83%
CYP2C8 inhibition + 0.4709 47.09%
CYP inhibitory promiscuity - 0.9528 95.28%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6792 67.92%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9101 91.01%
Skin irritation - 0.7796 77.96%
Skin corrosion - 0.9498 94.98%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5217 52.17%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.9270 92.70%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity - 0.7111 71.11%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.5583 55.83%
Acute Oral Toxicity (c) III 0.5495 54.95%
Estrogen receptor binding + 0.7660 76.60%
Androgen receptor binding + 0.5480 54.80%
Thyroid receptor binding - 0.6004 60.04%
Glucocorticoid receptor binding + 0.7227 72.27%
Aromatase binding + 0.6310 63.10%
PPAR gamma + 0.5996 59.96%
Honey bee toxicity - 0.7593 75.93%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.7105 71.05%
Fish aquatic toxicity + 0.9082 90.82%

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 98.53% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.95% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.14% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 94.03% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.14% 97.25%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 92.61% 82.50%
CHEMBL5255 O00206 Toll-like receptor 4 91.18% 92.50%
CHEMBL3401 O75469 Pregnane X receptor 91.13% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.91% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.47% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.47% 99.17%
CHEMBL2996 Q05655 Protein kinase C delta 88.96% 97.79%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.55% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.97% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.11% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 86.48% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.73% 95.89%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.08% 97.21%
CHEMBL299 P17252 Protein kinase C alpha 83.95% 98.03%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.11% 96.90%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.99% 85.14%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.07% 92.32%
CHEMBL2514 O95665 Neurotensin receptor 2 81.80% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.63% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.55% 97.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.50% 92.86%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.45% 94.00%
CHEMBL237 P41145 Kappa opioid receptor 81.36% 98.10%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.48% 89.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.38% 96.47%

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.
Nicotiana gossei

Cross-Links

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PubChem 162981096
LOTUS LTS0108750
wikiData Q105132622