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[(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(5R)-5-methylheptanoyl]oxyoxan-4-yl] (5S)-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 be227e6e-9d39-4640-8e66-0187eb34df81
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(5R)-5-methylheptanoyl]oxyoxan-4-yl] (5S)-5-methylheptanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H52O14/c1-6-17(3)10-8-12-22(34)41-26-24(36)20(14-31)40-29(27(26)42-23(35)13-9-11-18(4)7-2)44-30(16-32)28(38)25(37)21(43-30)15-39-19(5)33/h17-18,20-21,24-29,31-32,36-38H,6-16H2,1-5H3/t17-,18+,20+,21+,24+,25+,26-,27+,28-,29+,30-/m0/s1
InChI Key YFYVLCJHQOFSCV-UPKUMIAESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H52O14
Molecular Weight 636.70 g/mol
Exact Mass 636.33570633 g/mol
Topological Polar Surface Area (TPSA) 208.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 0.71
H-Bond Acceptor 14
H-Bond Donor 5
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(5R)-5-methylheptanoyl]oxyoxan-4-yl] (5S)-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 - 0.7925 79.25%
Caco-2 - 0.8441 84.41%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8493 84.93%
OATP2B1 inhibitior - 0.8600 86.00%
OATP1B1 inhibitior + 0.8170 81.70%
OATP1B3 inhibitior + 0.9306 93.06%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.7277 72.77%
P-glycoprotein inhibitior + 0.6490 64.90%
P-glycoprotein substrate - 0.6322 63.22%
CYP3A4 substrate + 0.6473 64.73%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8932 89.32%
CYP3A4 inhibition - 0.7022 70.22%
CYP2C9 inhibition - 0.8688 86.88%
CYP2C19 inhibition - 0.8378 83.78%
CYP2D6 inhibition - 0.9391 93.91%
CYP1A2 inhibition - 0.8829 88.29%
CYP2C8 inhibition - 0.6241 62.41%
CYP inhibitory promiscuity - 0.9525 95.25%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6908 69.08%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9108 91.08%
Skin irritation - 0.7576 75.76%
Skin corrosion - 0.9511 95.11%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4487 44.87%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.9413 94.13%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity - 0.7222 72.22%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity + 0.5387 53.87%
Acute Oral Toxicity (c) III 0.4950 49.50%
Estrogen receptor binding + 0.7467 74.67%
Androgen receptor binding + 0.5229 52.29%
Thyroid receptor binding - 0.6117 61.17%
Glucocorticoid receptor binding + 0.6741 67.41%
Aromatase binding + 0.6231 62.31%
PPAR gamma - 0.4877 48.77%
Honey bee toxicity - 0.7717 77.17%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7350 73.50%
Fish aquatic toxicity + 0.8781 87.81%

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 98.28% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.73% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.98% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.60% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 92.93% 95.93%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 92.89% 82.50%
CHEMBL3401 O75469 Pregnane X receptor 92.52% 94.73%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.33% 96.61%
CHEMBL5255 O00206 Toll-like receptor 4 92.30% 92.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.52% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.97% 99.17%
CHEMBL2996 Q05655 Protein kinase C delta 88.09% 97.79%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.46% 97.21%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.14% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.25% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.84% 85.14%
CHEMBL340 P08684 Cytochrome P450 3A4 85.77% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.45% 93.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.76% 96.90%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.82% 95.89%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 83.30% 92.32%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.00% 98.75%
CHEMBL299 P17252 Protein kinase C alpha 82.86% 98.03%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.73% 94.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.37% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.21% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.06% 96.47%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.65% 94.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.48% 89.00%

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 162971480
LOTUS LTS0267611
wikiData Q105347911