[(2S,3R,4R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] hexanoate

Details

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Internal ID 8319eb18-f13b-4b7e-a071-a0a5979ffd0b
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name [(2S,3R,4R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] hexanoate
SMILES (Canonical) CCCCCC(=O)OC1C(C(OC(C1O)O)CO)O
SMILES (Isomeric) CCCCCC(=O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O)O)CO)O
InChI InChI=1S/C12H22O7/c1-2-3-4-5-8(14)19-11-9(15)7(6-13)18-12(17)10(11)16/h7,9-13,15-17H,2-6H2,1H3/t7-,9+,10-,11-,12+/m1/s1
InChI Key LKDPBYZMSQGFBS-JUAIVUMSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C12H22O7
Molecular Weight 278.30 g/mol
Exact Mass 278.13655304 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP -0.10
Atomic LogP (AlogP) -1.09
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] hexanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6480 64.80%
Caco-2 - 0.8420 84.20%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8372 83.72%
OATP2B1 inhibitior - 0.8552 85.52%
OATP1B1 inhibitior + 0.7958 79.58%
OATP1B3 inhibitior + 0.9284 92.84%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.9682 96.82%
P-glycoprotein inhibitior - 0.9502 95.02%
P-glycoprotein substrate - 0.8941 89.41%
CYP3A4 substrate - 0.5174 51.74%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.8745 87.45%
CYP3A4 inhibition - 0.8435 84.35%
CYP2C9 inhibition - 0.8476 84.76%
CYP2C19 inhibition - 0.7632 76.32%
CYP2D6 inhibition - 0.9140 91.40%
CYP1A2 inhibition - 0.8575 85.75%
CYP2C8 inhibition - 0.9059 90.59%
CYP inhibitory promiscuity - 0.9062 90.62%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7419 74.19%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9740 97.40%
Skin irritation - 0.7598 75.98%
Skin corrosion - 0.9521 95.21%
Ames mutagenesis - 1.0000 100.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6993 69.93%
Micronuclear - 0.9400 94.00%
Hepatotoxicity - 0.6218 62.18%
skin sensitisation - 0.8590 85.90%
Respiratory toxicity - 0.9000 90.00%
Reproductive toxicity - 0.7889 78.89%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity + 0.6652 66.52%
Acute Oral Toxicity (c) III 0.6465 64.65%
Estrogen receptor binding - 0.5953 59.53%
Androgen receptor binding - 0.7305 73.05%
Thyroid receptor binding - 0.5625 56.25%
Glucocorticoid receptor binding - 0.5335 53.35%
Aromatase binding - 0.8090 80.90%
PPAR gamma - 0.6910 69.10%
Honey bee toxicity - 0.9493 94.93%
Biodegradation + 0.7000 70.00%
Crustacea aquatic toxicity + 0.5073 50.73%
Fish aquatic toxicity + 0.6873 68.73%

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 97.32% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.43% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 93.92% 92.50%
CHEMBL2581 P07339 Cathepsin D 93.06% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.58% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.84% 97.25%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 89.76% 85.94%
CHEMBL2996 Q05655 Protein kinase C delta 87.96% 97.79%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.80% 97.29%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 86.54% 82.50%
CHEMBL4040 P28482 MAP kinase ERK2 85.44% 83.82%
CHEMBL299 P17252 Protein kinase C alpha 85.36% 98.03%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.20% 91.24%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 84.06% 92.08%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.97% 96.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.03% 94.33%
CHEMBL3401 O75469 Pregnane X receptor 82.39% 94.73%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.56% 100.00%

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.
Datura wrightii

Cross-Links

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PubChem 162964820
LOTUS LTS0176376
wikiData Q105153007