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[(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]oxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-methoxybenzoate

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 629c1915-4c79-42e6-accc-be778d27cc9f
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]oxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-methoxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H34O15/c1-13-7-15-8-17(9-18(30)20(15)26(36)42-13)43-27-23(33)22(32)21(31)19(44-27)10-39-28-24(34)29(37,12-41-28)11-40-25(35)14-3-5-16(38-2)6-4-14/h3-6,8-9,13,19,21-24,27-28,30-34,37H,7,10-12H2,1-2H3/t13-,19-,21-,22+,23-,24+,27-,28-,29-/m1/s1
InChI Key GSZGJTIWTWKADX-WBADQZIMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H34O15
Molecular Weight 622.60 g/mol
Exact Mass 622.18977037 g/mol
Topological Polar Surface Area (TPSA) 220.00 Ų
XlogP 0.20
Atomic LogP (AlogP) -0.99
H-Bond Acceptor 15
H-Bond Donor 6
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]oxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-methoxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6235 62.35%
Caco-2 - 0.8836 88.36%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6295 62.95%
OATP2B1 inhibitior - 0.8595 85.95%
OATP1B1 inhibitior + 0.8786 87.86%
OATP1B3 inhibitior + 0.9487 94.87%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.6522 65.22%
P-glycoprotein inhibitior + 0.5807 58.07%
P-glycoprotein substrate + 0.5447 54.47%
CYP3A4 substrate + 0.6921 69.21%
CYP2C9 substrate - 0.6432 64.32%
CYP2D6 substrate - 0.8630 86.30%
CYP3A4 inhibition - 0.8691 86.91%
CYP2C9 inhibition - 0.8853 88.53%
CYP2C19 inhibition - 0.8554 85.54%
CYP2D6 inhibition - 0.9182 91.82%
CYP1A2 inhibition - 0.8528 85.28%
CYP2C8 inhibition + 0.7184 71.84%
CYP inhibitory promiscuity - 0.9182 91.82%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5609 56.09%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9193 91.93%
Skin irritation - 0.8244 82.44%
Skin corrosion - 0.9445 94.45%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3607 36.07%
Micronuclear + 0.5374 53.74%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8472 84.72%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7312 73.12%
Acute Oral Toxicity (c) III 0.5400 54.00%
Estrogen receptor binding + 0.8061 80.61%
Androgen receptor binding + 0.6134 61.34%
Thyroid receptor binding - 0.5337 53.37%
Glucocorticoid receptor binding + 0.6602 66.02%
Aromatase binding + 0.6676 66.76%
PPAR gamma + 0.7368 73.68%
Honey bee toxicity - 0.7888 78.88%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9450 94.50%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.30% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.02% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.70% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 95.54% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.20% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.89% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.01% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.61% 96.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 92.58% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.31% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.12% 89.00%
CHEMBL4208 P20618 Proteasome component C5 91.93% 90.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 91.61% 85.31%
CHEMBL2581 P07339 Cathepsin D 91.28% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.31% 92.94%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.93% 93.99%
CHEMBL3401 O75469 Pregnane X receptor 86.79% 94.73%
CHEMBL2535 P11166 Glucose transporter 86.43% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.12% 95.89%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 85.43% 80.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.72% 96.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.88% 99.17%
CHEMBL4581 P52732 Kinesin-like protein 1 82.75% 93.18%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.45% 97.21%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 82.39% 92.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.93% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.53% 95.89%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.21% 97.53%
CHEMBL5255 O00206 Toll-like receptor 4 81.07% 92.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 11563527
LOTUS LTS0268623
wikiData Q105018302