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(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,4S)-4-hydroxy-17-methyl-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol

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 0271bf62-627f-4ab3-a8ea-98629f8dd9db
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,4S)-4-hydroxy-17-methyl-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H76O7/c1-4-5-6-7-8-9-10-11-15-18-21-24-27-33(31-45-39-38(44)37(43)36(42)35(30-40)46-39)29-34(41)28-25-22-19-16-13-12-14-17-20-23-26-32(2)3/h29,32,34-44H,4-28,30-31H2,1-3H3/b33-29+/t34-,35+,36+,37-,38+,39+/m0/s1
InChI Key DOFJJYDUIKJVER-RODKYTLESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H76O7
Molecular Weight 657.00 g/mol
Exact Mass 656.55910476 g/mol
Topological Polar Surface Area (TPSA) 120.00 Ų
XlogP 12.60
Atomic LogP (AlogP) 8.52
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 31

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,4S)-4-hydroxy-17-methyl-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5761 57.61%
Caco-2 - 0.8192 81.92%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8095 80.95%
OATP2B1 inhibitior - 0.5745 57.45%
OATP1B1 inhibitior + 0.9051 90.51%
OATP1B3 inhibitior + 0.8950 89.50%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.7951 79.51%
P-glycoprotein inhibitior + 0.6111 61.11%
P-glycoprotein substrate - 0.7729 77.29%
CYP3A4 substrate + 0.5757 57.57%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8395 83.95%
CYP3A4 inhibition - 0.6482 64.82%
CYP2C9 inhibition - 0.8495 84.95%
CYP2C19 inhibition - 0.6908 69.08%
CYP2D6 inhibition - 0.8999 89.99%
CYP1A2 inhibition - 0.8443 84.43%
CYP2C8 inhibition - 0.7517 75.17%
CYP inhibitory promiscuity - 0.9273 92.73%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7294 72.94%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.8827 88.27%
Skin irritation - 0.7459 74.59%
Skin corrosion - 0.9614 96.14%
Ames mutagenesis - 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7605 76.05%
Micronuclear - 0.9300 93.00%
Hepatotoxicity - 0.7949 79.49%
skin sensitisation - 0.8501 85.01%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity - 0.5778 57.78%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.6694 66.94%
Acute Oral Toxicity (c) III 0.6891 68.91%
Estrogen receptor binding + 0.6906 69.06%
Androgen receptor binding - 0.5739 57.39%
Thyroid receptor binding - 0.6118 61.18%
Glucocorticoid receptor binding - 0.7361 73.61%
Aromatase binding + 0.5387 53.87%
PPAR gamma + 0.6618 66.18%
Honey bee toxicity - 0.8860 88.60%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity - 0.5760 57.60%
Fish aquatic toxicity + 0.8907 89.07%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 97.56% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 97.36% 97.29%
CHEMBL2581 P07339 Cathepsin D 96.28% 98.95%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.98% 92.86%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.71% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.84% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.30% 93.56%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 93.08% 92.08%
CHEMBL3401 O75469 Pregnane X receptor 90.84% 94.73%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 89.50% 85.94%
CHEMBL1907 P15144 Aminopeptidase N 88.78% 93.31%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.61% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 88.49% 82.50%
CHEMBL2996 Q05655 Protein kinase C delta 88.31% 97.79%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.87% 97.25%
CHEMBL230 P35354 Cyclooxygenase-2 87.47% 89.63%
CHEMBL299 P17252 Protein kinase C alpha 87.44% 98.03%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.91% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.25% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.97% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.78% 95.89%
CHEMBL2885 P07451 Carbonic anhydrase III 85.51% 87.45%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 84.07% 91.81%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.07% 97.09%
CHEMBL5255 O00206 Toll-like receptor 4 82.11% 92.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.54% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.87% 96.61%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.19% 96.00%

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.
There are no matching plants.

Cross-Links

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PubChem 11585511
LOTUS LTS0065638
wikiData Q104985955