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[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(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

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Internal ID f0530895-a395-44a0-a3d8-a54e3fe47008
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name [(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(6-methylheptanoyloxy)oxan-3-yl] 6-methylheptanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H64O14/c1-22(2)13-7-10-16-27(40)46-31-26(20-38)45-35(50-36(21-39)34(44)30(43)25(19-37)49-36)33(48-29(42)18-12-9-15-24(5)6)32(31)47-28(41)17-11-8-14-23(3)4/h22-26,30-35,37-39,43-44H,7-21H2,1-6H3/t25-,26-,30-,31-,32+,33-,34+,35-,36+/m1/s1
InChI Key HZDNHDCJZDUFIU-FMUUPEMKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H64O14
Molecular Weight 720.90 g/mol
Exact Mass 720.42960671 g/mol
Topological Polar Surface Area (TPSA) 208.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 2.91
H-Bond Acceptor 14
H-Bond Donor 5
Rotatable Bonds 23

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8475 84.75%
Caco-2 - 0.8626 86.26%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8891 88.91%
OATP2B1 inhibitior - 0.8600 86.00%
OATP1B1 inhibitior + 0.8819 88.19%
OATP1B3 inhibitior + 0.9249 92.49%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.5908 59.08%
P-glycoprotein inhibitior + 0.6451 64.51%
P-glycoprotein substrate - 0.7387 73.87%
CYP3A4 substrate + 0.6212 62.12%
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 - 0.8134 81.34%
CYP inhibitory promiscuity - 0.9711 97.11%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6866 68.66%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9050 90.50%
Skin irritation - 0.7873 78.73%
Skin corrosion - 0.9525 95.25%
Ames mutagenesis - 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3603 36.03%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.9270 92.70%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity - 0.6889 68.89%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.5977 59.77%
Acute Oral Toxicity (c) III 0.5396 53.96%
Estrogen receptor binding + 0.7428 74.28%
Androgen receptor binding + 0.5302 53.02%
Thyroid receptor binding - 0.5786 57.86%
Glucocorticoid receptor binding + 0.6053 60.53%
Aromatase binding + 0.6464 64.64%
PPAR gamma + 0.5248 52.48%
Honey bee toxicity - 0.7985 79.85%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.7050 70.50%
Fish aquatic toxicity + 0.8629 86.29%

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 97.73% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.17% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.15% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 92.65% 92.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.26% 99.17%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 89.79% 82.50%
CHEMBL3401 O75469 Pregnane X receptor 89.37% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.75% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.07% 93.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.45% 85.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.92% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 85.22% 95.93%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.12% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.43% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.23% 96.47%
CHEMBL340 P08684 Cytochrome P450 3A4 83.58% 91.19%
CHEMBL2996 Q05655 Protein kinase C delta 83.21% 97.79%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.32% 92.32%
CHEMBL299 P17252 Protein kinase C alpha 82.07% 98.03%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.89% 94.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.89% 91.24%
CHEMBL237 P41145 Kappa opioid receptor 81.63% 98.10%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.50% 97.29%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.21% 96.21%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.21% 98.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.14% 96.90%

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 162985240
LOTUS LTS0128324
wikiData Q105035621