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(2R,3S,4S,5R,6R)-2-[[(2S,3R,4R,5S)-4,5-dihydroxy-3-methyloxan-2-yl]oxymethyl]-6-[(3R)-oct-1-en-3-yl]oxyoxane-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 b8c0a406-2cc7-4e43-ac53-48c439dec334
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-[[(2S,3R,4R,5S)-4,5-dihydroxy-3-methyloxan-2-yl]oxymethyl]-6-[(3R)-oct-1-en-3-yl]oxyoxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H36O9/c1-4-6-7-8-12(5-2)28-20-18(25)17(24)16(23)14(29-20)10-27-19-11(3)15(22)13(21)9-26-19/h5,11-25H,2,4,6-10H2,1,3H3/t11-,12+,13+,14-,15-,16-,17+,18-,19+,20-/m1/s1
InChI Key SCBYNEAOBOBEIC-PCVXSKFWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C20H36O9
Molecular Weight 420.50 g/mol
Exact Mass 420.23593272 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 0.30
Atomic LogP (AlogP) -0.32
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 10

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-[[(2S,3R,4R,5S)-4,5-dihydroxy-3-methyloxan-2-yl]oxymethyl]-6-[(3R)-oct-1-en-3-yl]oxyoxane-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 - 0.6553 65.53%
Caco-2 - 0.7351 73.51%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7249 72.49%
OATP2B1 inhibitior - 0.8586 85.86%
OATP1B1 inhibitior + 0.8817 88.17%
OATP1B3 inhibitior + 0.8943 89.43%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.8226 82.26%
P-glycoprotein inhibitior - 0.7763 77.63%
P-glycoprotein substrate - 0.6241 62.41%
CYP3A4 substrate + 0.6240 62.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8327 83.27%
CYP3A4 inhibition - 0.6412 64.12%
CYP2C9 inhibition - 0.9031 90.31%
CYP2C19 inhibition - 0.7900 79.00%
CYP2D6 inhibition - 0.9178 91.78%
CYP1A2 inhibition - 0.8954 89.54%
CYP2C8 inhibition - 0.6522 65.22%
CYP inhibitory promiscuity - 0.9298 92.98%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7317 73.17%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9722 97.22%
Skin irritation - 0.7349 73.49%
Skin corrosion - 0.9496 94.96%
Ames mutagenesis - 0.6632 66.32%
Human Ether-a-go-go-Related Gene inhibition + 0.7634 76.34%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.8854 88.54%
Respiratory toxicity - 0.6333 63.33%
Reproductive toxicity - 0.6444 64.44%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.8963 89.63%
Acute Oral Toxicity (c) III 0.6376 63.76%
Estrogen receptor binding + 0.5481 54.81%
Androgen receptor binding - 0.7213 72.13%
Thyroid receptor binding - 0.4878 48.78%
Glucocorticoid receptor binding - 0.5261 52.61%
Aromatase binding + 0.6894 68.94%
PPAR gamma + 0.5645 56.45%
Honey bee toxicity - 0.8163 81.63%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5826 58.26%
Fish aquatic toxicity + 0.9654 96.54%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.01% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.99% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.73% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.42% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 93.21% 91.49%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 92.73% 92.86%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 90.85% 80.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.73% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.46% 99.17%
CHEMBL226 P30542 Adenosine A1 receptor 89.26% 95.93%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 87.73% 85.94%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.32% 100.00%
CHEMBL1907 P15144 Aminopeptidase N 86.29% 93.31%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.58% 93.56%
CHEMBL5957 P21589 5'-nucleotidase 83.31% 97.78%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.62% 96.47%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.57% 95.50%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.54% 97.21%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.12% 82.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.03% 95.89%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.80% 89.62%
CHEMBL5255 O00206 Toll-like receptor 4 81.71% 92.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.61% 97.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.83% 97.29%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 80.81% 91.81%
CHEMBL221 P23219 Cyclooxygenase-1 80.59% 90.17%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.22% 92.32%

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.
Dioscorea spongiosa

Cross-Links

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PubChem 162919717
LOTUS LTS0228726
wikiData Q105250018