PlantaeDB Logo
Login Sign-up

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,4S,16R)-4-hydroxy-16-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

Top
Internal ID a453d65c-4dea-4083-8475-a4a7f7e0c2d0
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,16R)-4-hydroxy-16-methyl-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol
SMILES (Canonical) CCCCCCCCCCCCCCC(=CC(CCCCCCCCCCCC(C)CC)O)COC1C(C(C(C(O1)CO)O)O)O
SMILES (Isomeric) CCCCCCCCCCCCCC/C(=C\[C@H](CCCCCCCCCCC[C@H](C)CC)O)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI InChI=1S/C39H76O7/c1-4-6-7-8-9-10-11-12-15-18-21-24-27-33(31-45-39-38(44)37(43)36(42)35(30-40)46-39)29-34(41)28-25-22-19-16-13-14-17-20-23-26-32(3)5-2/h29,32,34-44H,4-28,30-31H2,1-3H3/b33-29+/t32-,34+,35-,36-,37+,38-,39-/m1/s1
InChI Key DGQZVWDSEGIZRB-NDTBUFOOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
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

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,4S,16R)-4-hydroxy-16-methyl-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5146 51.46%
Caco-2 - 0.8141 81.41%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7638 76.38%
OATP2B1 inhibitior - 0.5733 57.33%
OATP1B1 inhibitior + 0.8804 88.04%
OATP1B3 inhibitior + 0.9099 90.99%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.7636 76.36%
P-glycoprotein inhibitior + 0.6028 60.28%
P-glycoprotein substrate - 0.7582 75.82%
CYP3A4 substrate + 0.5852 58.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8395 83.95%
CYP3A4 inhibition - 0.6582 65.82%
CYP2C9 inhibition - 0.8984 89.84%
CYP2C19 inhibition - 0.6867 68.67%
CYP2D6 inhibition - 0.9089 90.89%
CYP1A2 inhibition - 0.8573 85.73%
CYP2C8 inhibition - 0.6969 69.69%
CYP inhibitory promiscuity - 0.9284 92.84%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7393 73.93%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.8932 89.32%
Skin irritation - 0.7286 72.86%
Skin corrosion - 0.9641 96.41%
Ames mutagenesis - 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7261 72.61%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.7502 75.02%
skin sensitisation - 0.8825 88.25%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity - 0.5778 57.78%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.5983 59.83%
Acute Oral Toxicity (c) III 0.6660 66.60%
Estrogen receptor binding + 0.6791 67.91%
Androgen receptor binding - 0.5376 53.76%
Thyroid receptor binding - 0.6330 63.30%
Glucocorticoid receptor binding - 0.7419 74.19%
Aromatase binding + 0.5374 53.74%
PPAR gamma + 0.5900 59.00%
Honey bee toxicity - 0.8856 88.56%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity - 0.5960 59.60%
Fish aquatic toxicity + 0.8555 85.55%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 97.55% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 96.42% 97.29%
CHEMBL2581 P07339 Cathepsin D 96.15% 98.95%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.02% 92.86%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.72% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.33% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.68% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 90.60% 94.73%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.06% 92.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.47% 97.25%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.40% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 88.49% 82.50%
CHEMBL2996 Q05655 Protein kinase C delta 88.40% 97.79%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.69% 96.00%
CHEMBL299 P17252 Protein kinase C alpha 86.68% 98.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.14% 100.00%
CHEMBL2885 P07451 Carbonic anhydrase III 85.63% 87.45%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 85.21% 85.94%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.99% 95.89%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 84.84% 91.81%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.53% 96.47%
CHEMBL5255 O00206 Toll-like receptor 4 83.29% 92.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.38% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.04% 96.61%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.94% 89.05%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.34% 96.00%
CHEMBL1907 P15144 Aminopeptidase N 81.05% 93.31%

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 162914340
LOTUS LTS0218274
wikiData Q104979159