PlantaeDB Logo
Login Sign-up

[6-[5-(Acetyloxymethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(6-methylheptanoyloxy)oxan-3-yl] 6-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

Top
Internal ID dcdaa1a9-5465-44ea-820e-4c3cfd102827
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name [6-[5-(acetyloxymethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(6-methylheptanoyloxy)oxan-3-yl] 6-methylheptanoate
SMILES (Canonical) CC(C)CCCCC(=O)OC1C(OC(C(C1OC(=O)CCCCC(C)C)OC(=O)CCCCC(C)C)OC2(C(C(C(O2)COC(=O)C)O)O)CO)CO
SMILES (Isomeric) CC(C)CCCCC(=O)OC1C(OC(C(C1OC(=O)CCCCC(C)C)OC(=O)CCCCC(C)C)OC2(C(C(C(O2)COC(=O)C)O)O)CO)CO
InChI InChI=1S/C38H66O15/c1-23(2)14-8-11-17-29(42)49-33-27(20-39)48-37(53-38(22-40)36(46)32(45)28(52-38)21-47-26(7)41)35(51-31(44)19-13-10-16-25(5)6)34(33)50-30(43)18-12-9-15-24(3)4/h23-25,27-28,32-37,39-40,45-46H,8-22H2,1-7H3
InChI Key LSTSIOYSAFHODX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C38H66O15
Molecular Weight 762.90 g/mol
Exact Mass 762.44017139 g/mol
Topological Polar Surface Area (TPSA) 214.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 3.48
H-Bond Acceptor 15
H-Bond Donor 4
Rotatable Bonds 24

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [6-[5-(Acetyloxymethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(6-methylheptanoyloxy)oxan-3-yl] 6-methylheptanoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8475 84.75%
Caco-2 - 0.8593 85.93%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8891 88.91%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8616 86.16%
OATP1B3 inhibitior + 0.9249 92.49%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.7434 74.34%
P-glycoprotein inhibitior + 0.7173 71.73%
P-glycoprotein substrate - 0.6842 68.42%
CYP3A4 substrate + 0.6490 64.90%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8932 89.32%
CYP3A4 inhibition - 0.8201 82.01%
CYP2C9 inhibition - 0.8530 85.30%
CYP2C19 inhibition - 0.8893 88.93%
CYP2D6 inhibition - 0.9443 94.43%
CYP1A2 inhibition - 0.9068 90.68%
CYP2C8 inhibition - 0.7123 71.23%
CYP inhibitory promiscuity - 0.9711 97.11%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6866 68.66%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9060 90.60%
Skin irritation - 0.7873 78.73%
Skin corrosion - 0.9525 95.25%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6451 64.51%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.9270 92.70%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity - 0.6889 68.89%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity + 0.5110 51.10%
Acute Oral Toxicity (c) III 0.5396 53.96%
Estrogen receptor binding + 0.8354 83.54%
Androgen receptor binding - 0.4866 48.66%
Thyroid receptor binding - 0.5727 57.27%
Glucocorticoid receptor binding + 0.6771 67.71%
Aromatase binding + 0.6318 63.18%
PPAR gamma + 0.5750 57.50%
Honey bee toxicity - 0.7663 76.63%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6750 67.50%
Fish aquatic toxicity + 0.8629 86.29%

Targets

Top

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 98.19% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.95% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.33% 85.14%
CHEMBL2581 P07339 Cathepsin D 94.11% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 93.86% 92.50%
CHEMBL3401 O75469 Pregnane X receptor 93.08% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.88% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.09% 94.45%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 90.88% 82.50%
CHEMBL226 P30542 Adenosine A1 receptor 90.37% 95.93%
CHEMBL2996 Q05655 Protein kinase C delta 89.26% 97.79%
CHEMBL340 P08684 Cytochrome P450 3A4 86.83% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.68% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.49% 97.25%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 85.51% 92.32%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.07% 96.90%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.06% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.54% 100.00%
CHEMBL299 P17252 Protein kinase C alpha 84.37% 98.03%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.18% 96.61%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.85% 94.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.76% 96.47%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.46% 96.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.09% 98.75%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.78% 97.29%
CHEMBL237 P41145 Kappa opioid receptor 81.67% 98.10%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.57% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.37% 89.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.27% 97.21%

Plants that contains it

Top
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.
There are no matching plants.

Cross-Links

Top
PubChem 162917992
LOTUS LTS0089208
wikiData Q105156757