PlantaeDB Logo
Login Sign-up

Isosyringinoside

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

Top
Internal ID a8008746-2e65-4b5e-ac07-3c6009e65d41
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name (2S,3S,4R,5R,6S)-2-[(E)-3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H34O14/c1-32-11-6-10(4-3-5-34-22-19(30)17(28)15(26)13(8-24)35-22)7-12(33-2)21(11)37-23-20(31)18(29)16(27)14(9-25)36-23/h3-4,6-7,13-20,22-31H,5,8-9H2,1-2H3/b4-3+/t13-,14+,15-,16+,17+,18-,19-,20+,22-,23-/m0/s1
InChI Key RYVGCUJETSKZDU-NXJCARKOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C23H34O14
Molecular Weight 534.50 g/mol
Exact Mass 534.19485575 g/mol
Topological Polar Surface Area (TPSA) 217.00 Ų
XlogP -2.10
Atomic LogP (AlogP) -3.29
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 10

Synonyms

Top
CHEMBL1911059
CHEBI:168779
(2S,3S,4R,5R,6S)-2-[(E)-3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2D Structure

Top
2D Structure of Isosyringinoside

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8236 82.36%
Caco-2 - 0.8653 86.53%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5517 55.17%
OATP2B1 inhibitior - 0.8591 85.91%
OATP1B1 inhibitior + 0.8748 87.48%
OATP1B3 inhibitior + 0.9758 97.58%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.5143 51.43%
P-glycoprotein inhibitior - 0.5772 57.72%
P-glycoprotein substrate - 0.9046 90.46%
CYP3A4 substrate + 0.5270 52.70%
CYP2C9 substrate + 0.5811 58.11%
CYP2D6 substrate - 0.8036 80.36%
CYP3A4 inhibition - 0.8993 89.93%
CYP2C9 inhibition - 0.9031 90.31%
CYP2C19 inhibition - 0.8516 85.16%
CYP2D6 inhibition - 0.8939 89.39%
CYP1A2 inhibition - 0.9186 91.86%
CYP2C8 inhibition - 0.5689 56.89%
CYP inhibitory promiscuity - 0.6543 65.43%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6635 66.35%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9244 92.44%
Skin irritation - 0.8460 84.60%
Skin corrosion - 0.9565 95.65%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3931 39.31%
Micronuclear - 0.5841 58.41%
Hepatotoxicity - 0.8197 81.97%
skin sensitisation - 0.8297 82.97%
Respiratory toxicity - 0.7222 72.22%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.7169 71.69%
Acute Oral Toxicity (c) III 0.7438 74.38%
Estrogen receptor binding + 0.6772 67.72%
Androgen receptor binding - 0.5959 59.59%
Thyroid receptor binding + 0.5447 54.47%
Glucocorticoid receptor binding + 0.5628 56.28%
Aromatase binding - 0.4878 48.78%
PPAR gamma + 0.6277 62.77%
Honey bee toxicity - 0.8004 80.04%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity - 0.4368 43.68%

Targets

Top

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.67% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.18% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.15% 96.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.23% 86.92%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.89% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.71% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 89.25% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.62% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.57% 95.56%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.29% 89.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.45% 85.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.98% 95.89%

Plants that contains it

Top
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.
Syringa reticulata

Cross-Links

Top
PubChem 57399043
LOTUS LTS0143690
wikiData Q105248154