(2R,3R,4S,5S,6R)-2-[(2R,6S)-6-hydroxy-2,6-dimethyloct-7-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

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Internal ID 3812ce58-6029-45df-921d-a659c7b598c9
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name (2R,3R,4S,5S,6R)-2-[(2R,6S)-6-hydroxy-2,6-dimethyloct-7-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC(CCCC(C)(C=C)O)COC1C(C(C(C(O1)CO)O)O)O
SMILES (Isomeric) C[C@H](CCC[C@@](C)(C=C)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI InChI=1S/C16H30O7/c1-4-16(3,21)7-5-6-10(2)9-22-15-14(20)13(19)12(18)11(8-17)23-15/h4,10-15,17-21H,1,5-9H2,2-3H3/t10-,11-,12-,13+,14-,15-,16-/m1/s1
InChI Key BTUZVFURXAOVBC-HQHBRHBDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C16H30O7
Molecular Weight 334.40 g/mol
Exact Mass 334.19915329 g/mol
Topological Polar Surface Area (TPSA) 120.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -0.45
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,4S,5S,6R)-2-[(2R,6S)-6-hydroxy-2,6-dimethyloct-7-enoxy]-6-(hydroxymethyl)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 - 0.7408 74.08%
Caco-2 - 0.7083 70.83%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7719 77.19%
OATP2B1 inhibitior - 0.8539 85.39%
OATP1B1 inhibitior + 0.8883 88.83%
OATP1B3 inhibitior + 0.9151 91.51%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.8842 88.42%
P-glycoprotein inhibitior - 0.8858 88.58%
P-glycoprotein substrate - 0.8671 86.71%
CYP3A4 substrate + 0.5871 58.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8517 85.17%
CYP3A4 inhibition - 0.8384 83.84%
CYP2C9 inhibition - 0.8817 88.17%
CYP2C19 inhibition - 0.8431 84.31%
CYP2D6 inhibition - 0.9430 94.30%
CYP1A2 inhibition - 0.8879 88.79%
CYP2C8 inhibition - 0.8131 81.31%
CYP inhibitory promiscuity - 0.9754 97.54%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7362 73.62%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9856 98.56%
Skin irritation - 0.7267 72.67%
Skin corrosion - 0.9571 95.71%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5637 56.37%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.8588 85.88%
Respiratory toxicity - 0.7667 76.67%
Reproductive toxicity - 0.6333 63.33%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity - 0.6993 69.93%
Acute Oral Toxicity (c) III 0.5889 58.89%
Estrogen receptor binding + 0.6632 66.32%
Androgen receptor binding - 0.5775 57.75%
Thyroid receptor binding + 0.6464 64.64%
Glucocorticoid receptor binding + 0.6058 60.58%
Aromatase binding - 0.5615 56.15%
PPAR gamma + 0.5595 55.95%
Honey bee toxicity - 0.8240 82.40%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.8755 87.55%
Fish aquatic toxicity + 0.8501 85.01%

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
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 94.57% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 93.95% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.52% 91.11%
CHEMBL2581 P07339 Cathepsin D 92.00% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.14% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.07% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.01% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.82% 93.56%
CHEMBL1977 P11473 Vitamin D receptor 87.92% 99.43%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.82% 97.25%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 86.68% 97.47%
CHEMBL4581 P52732 Kinesin-like protein 1 85.09% 93.18%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 83.09% 85.94%
CHEMBL2885 P07451 Carbonic anhydrase III 82.82% 87.45%
CHEMBL2996 Q05655 Protein kinase C delta 82.77% 97.79%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 82.38% 90.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.55% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.39% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.35% 96.21%

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.
Symphyotrichum subulatum

Cross-Links

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PubChem 100917155
LOTUS LTS0140835
wikiData Q104945873