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[2-[5-(Acetyloxymethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-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 51a3aa8b-5681-4563-9ec4-58c49b68b901
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name [2-[5-(acetyloxymethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(5-methylhexanoyloxy)oxan-3-yl] 5-methylheptanoate
SMILES (Canonical) CCC(C)CCCC(=O)OC1C(C(C(OC1OC2(C(C(C(O2)COC(=O)C)O)O)CO)CO)O)OC(=O)CCCC(C)C
SMILES (Isomeric) CCC(C)CCCC(=O)OC1C(C(C(OC1OC2(C(C(C(O2)COC(=O)C)O)O)CO)CO)O)OC(=O)CCCC(C)C
InChI InChI=1S/C29H50O14/c1-6-17(4)10-8-12-22(34)41-26-25(40-21(33)11-7-9-16(2)3)23(35)19(13-30)39-28(26)43-29(15-31)27(37)24(36)20(42-29)14-38-18(5)32/h16-17,19-20,23-28,30-31,35-37H,6-15H2,1-5H3
InChI Key KEESNWUYZBUFIS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H50O14
Molecular Weight 622.70 g/mol
Exact Mass 622.32005626 g/mol
Topological Polar Surface Area (TPSA) 208.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 0.32
H-Bond Acceptor 14
H-Bond Donor 5
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[5-(Acetyloxymethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-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 - 0.8417 84.17%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8712 87.12%
OATP2B1 inhibitior - 0.7200 72.00%
OATP1B1 inhibitior + 0.8278 82.78%
OATP1B3 inhibitior + 0.9174 91.74%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.6900 69.00%
P-glycoprotein inhibitior + 0.6400 64.00%
P-glycoprotein substrate - 0.5657 56.57%
CYP3A4 substrate + 0.6563 65.63%
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 - 0.5660 56.60%
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 - 0.9127 91.27%
Skin irritation - 0.7796 77.96%
Skin corrosion - 0.9498 94.98%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4789 47.89%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.9270 92.70%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity - 0.7111 71.11%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.5582 55.82%
Acute Oral Toxicity (c) III 0.5495 54.95%
Estrogen receptor binding + 0.7448 74.48%
Androgen receptor binding - 0.5068 50.68%
Thyroid receptor binding - 0.6019 60.19%
Glucocorticoid receptor binding + 0.6697 66.97%
Aromatase binding + 0.6207 62.07%
PPAR gamma - 0.4875 48.75%
Honey bee toxicity - 0.7710 77.10%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.7150 71.50%
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 98.04% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.88% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.40% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 94.32% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.27% 97.25%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 92.89% 82.50%
CHEMBL3401 O75469 Pregnane X receptor 92.88% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.52% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 91.34% 92.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.17% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.99% 99.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.90% 97.21%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.80% 85.14%
CHEMBL2996 Q05655 Protein kinase C delta 88.50% 97.79%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.07% 93.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.61% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.13% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.77% 91.19%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.44% 96.90%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.16% 95.89%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 84.20% 92.32%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.58% 98.75%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.44% 96.95%
CHEMBL299 P17252 Protein kinase C alpha 82.41% 98.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.94% 97.09%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.84% 94.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.73% 96.21%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.43% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.18% 89.00%
CHEMBL2514 O95665 Neurotensin receptor 2 80.99% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.65% 94.33%

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 162958164
LOTUS LTS0159256
wikiData Q105139923