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4-O-[[4-[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl] 1-O-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2S)-2-[(2S)-butan-2-yl]-2-hydroxybutanedioate

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 aff88516-4efc-47f5-9d80-b32ac1c55301
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name 4-O-[[4-[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl] 1-O-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2S)-2-[(2S)-butan-2-yl]-2-hydroxybutanedioate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H48O16/c1-4-18(3)35(45,34(44)47-17-20-8-12-22(13-9-20)49-33-31(43)29(41)27(39)24(15-36)51-33)14-25(37)46-16-19-6-10-21(11-7-19)48-32-30(42)28(40)26(38)23(5-2)50-32/h6-13,18,23-24,26-33,36,38-43,45H,4-5,14-17H2,1-3H3/t18-,23+,24+,26+,27+,28-,29-,30+,31+,32+,33+,35-/m0/s1
InChI Key SITFCALXASVWRP-CMWYEXDCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H48O16
Molecular Weight 724.70 g/mol
Exact Mass 724.29423544 g/mol
Topological Polar Surface Area (TPSA) 251.00 Ų
XlogP 0.50
Atomic LogP (AlogP) -0.58
H-Bond Acceptor 16
H-Bond Donor 8
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-O-[[4-[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl] 1-O-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2S)-2-[(2S)-butan-2-yl]-2-hydroxybutanedioate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4750 47.50%
Caco-2 - 0.8651 86.51%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.7480 74.80%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8749 87.49%
OATP1B3 inhibitior + 0.8656 86.56%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8748 87.48%
P-glycoprotein inhibitior + 0.7327 73.27%
P-glycoprotein substrate - 0.7801 78.01%
CYP3A4 substrate + 0.5998 59.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8864 88.64%
CYP3A4 inhibition - 0.5645 56.45%
CYP2C9 inhibition - 0.8851 88.51%
CYP2C19 inhibition - 0.8859 88.59%
CYP2D6 inhibition - 0.9453 94.53%
CYP1A2 inhibition - 0.8651 86.51%
CYP2C8 inhibition + 0.5435 54.35%
CYP inhibitory promiscuity - 0.9585 95.85%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6640 66.40%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.9117 91.17%
Skin irritation - 0.8084 80.84%
Skin corrosion - 0.9587 95.87%
Ames mutagenesis - 0.7237 72.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7617 76.17%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.9105 91.05%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.8924 89.24%
Acute Oral Toxicity (c) III 0.5581 55.81%
Estrogen receptor binding + 0.7172 71.72%
Androgen receptor binding + 0.6552 65.52%
Thyroid receptor binding + 0.5253 52.53%
Glucocorticoid receptor binding + 0.6909 69.09%
Aromatase binding + 0.5328 53.28%
PPAR gamma + 0.6612 66.12%
Honey bee toxicity - 0.7999 79.99%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9845 98.45%

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 98.06% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.63% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.46% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.46% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 91.38% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.12% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 90.01% 94.73%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.66% 96.61%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.41% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.88% 97.09%
CHEMBL3437 Q16853 Amine oxidase, copper containing 86.26% 94.00%
CHEMBL221 P23219 Cyclooxygenase-1 86.03% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.64% 95.89%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 83.34% 93.65%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.19% 96.00%
CHEMBL2996 Q05655 Protein kinase C delta 81.23% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.19% 94.45%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 80.75% 83.57%

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.
Osmanthus armatus

Cross-Links

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PubChem 162914676
LOTUS LTS0032732
wikiData Q105254019