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Juniperoside

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 00ec2a0f-1439-43e9-a432-ffb38727bce7
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)-3-(3,4,5-trimethoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol
SMILES (Canonical) COC1=CC(=CC(=C1OC)OC)C=CCOC2C(C(C(C(O2)CO)O)O)O
SMILES (Isomeric) COC1=CC(=CC(=C1OC)OC)/C=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI InChI=1S/C18H26O9/c1-23-11-7-10(8-12(24-2)17(11)25-3)5-4-6-26-18-16(22)15(21)14(20)13(9-19)27-18/h4-5,7-8,13-16,18-22H,6,9H2,1-3H3/b5-4+/t13-,14-,15+,16-,18-/m1/s1
InChI Key SGVIOKXMBPTKTD-BJKOHBGFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C18H26O9
Molecular Weight 386.40 g/mol
Exact Mass 386.15768240 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -0.46
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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135743-09-8
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol
(E)-3,4,5-Trimethoxycinnamyl beta-D-glucopyranoside
3-(3,4,5-Trimethoxyphenyl)-2-propenyl beta-D-glucopyranoside

2D Structure

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2D Structure of Juniperoside

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7544 75.44%
Caco-2 - 0.7070 70.70%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5634 56.34%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8646 86.46%
OATP1B3 inhibitior + 0.9683 96.83%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.7668 76.68%
P-glycoprotein inhibitior - 0.8067 80.67%
P-glycoprotein substrate - 0.9304 93.04%
CYP3A4 substrate + 0.5109 51.09%
CYP2C9 substrate + 0.5811 58.11%
CYP2D6 substrate - 0.8036 80.36%
CYP3A4 inhibition - 0.8482 84.82%
CYP2C9 inhibition - 0.8685 86.85%
CYP2C19 inhibition - 0.8260 82.60%
CYP2D6 inhibition - 0.8821 88.21%
CYP1A2 inhibition - 0.8638 86.38%
CYP2C8 inhibition + 0.4497 44.97%
CYP inhibitory promiscuity - 0.6072 60.72%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6753 67.53%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9522 95.22%
Skin irritation - 0.8542 85.42%
Skin corrosion - 0.9590 95.90%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5083 50.83%
Micronuclear - 0.5841 58.41%
Hepatotoxicity - 0.8237 82.37%
skin sensitisation - 0.8446 84.46%
Respiratory toxicity - 0.7556 75.56%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity - 0.7125 71.25%
Nephrotoxicity - 0.7540 75.40%
Acute Oral Toxicity (c) III 0.7436 74.36%
Estrogen receptor binding - 0.4800 48.00%
Androgen receptor binding - 0.6172 61.72%
Thyroid receptor binding + 0.5957 59.57%
Glucocorticoid receptor binding - 0.5896 58.96%
Aromatase binding - 0.5495 54.95%
PPAR gamma - 0.6977 69.77%
Honey bee toxicity - 0.8000 80.00%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity - 0.3735 37.35%

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
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.60% 96.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.30% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.88% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.99% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.89% 86.92%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.89% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 89.25% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.69% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.57% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.59% 95.89%

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.
Ananas comosus
Eucalyptus cypellocarpa
Juniperus occidentalis
Juniperus phoenicea

Cross-Links

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PubChem 15690607
NPASS NPC180039
LOTUS LTS0202657
wikiData Q105252658