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2-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)oxy]oxane-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 a3cba8a9-8567-4506-9ff8-86e2fa1ef80c
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)oxy]oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H28O12/c1-2-3-10-4-12-13(31-9-30-12)5-11(10)32-19-17(25)16(24)15(23)14(33-19)6-28-20-18(26)21(27,7-22)8-29-20/h2,4-5,14-20,22-27H,1,3,6-9H2
InChI Key XYRLILRULOZPBI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H28O12
Molecular Weight 472.40 g/mol
Exact Mass 472.15807632 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP -1.10
Atomic LogP (AlogP) -2.21
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)oxy]oxane-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 + 0.5996 59.96%
Caco-2 - 0.8393 83.93%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5250 52.50%
OATP2B1 inhibitior - 0.8574 85.74%
OATP1B1 inhibitior + 0.9137 91.37%
OATP1B3 inhibitior + 0.9528 95.28%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.5618 56.18%
P-glycoprotein inhibitior - 0.6511 65.11%
P-glycoprotein substrate - 0.7777 77.77%
CYP3A4 substrate + 0.5991 59.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7875 78.75%
CYP3A4 inhibition - 0.6494 64.94%
CYP2C9 inhibition - 0.8987 89.87%
CYP2C19 inhibition - 0.6918 69.18%
CYP2D6 inhibition - 0.7546 75.46%
CYP1A2 inhibition - 0.8838 88.38%
CYP2C8 inhibition + 0.4785 47.85%
CYP inhibitory promiscuity - 0.7446 74.46%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5487 54.87%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9291 92.91%
Skin irritation - 0.7801 78.01%
Skin corrosion - 0.9396 93.96%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8065 80.65%
Micronuclear - 0.5800 58.00%
Hepatotoxicity - 0.6708 67.08%
skin sensitisation - 0.7766 77.66%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity + 0.4872 48.72%
Acute Oral Toxicity (c) III 0.5425 54.25%
Estrogen receptor binding + 0.7454 74.54%
Androgen receptor binding - 0.5388 53.88%
Thyroid receptor binding + 0.5967 59.67%
Glucocorticoid receptor binding - 0.5120 51.20%
Aromatase binding + 0.7800 78.00%
PPAR gamma + 0.7610 76.10%
Honey bee toxicity - 0.6702 67.02%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.8814 88.14%

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 99.35% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.75% 95.93%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 96.23% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.91% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.35% 97.09%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 89.87% 83.57%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.70% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.66% 95.56%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.89% 94.80%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 86.93% 92.32%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.75% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.70% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.71% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.09% 96.00%
CHEMBL5957 P21589 5'-nucleotidase 83.81% 97.78%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.74% 92.62%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.60% 97.36%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.45% 92.94%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.26% 89.62%
CHEMBL3401 O75469 Pregnane X receptor 81.66% 94.73%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.96% 96.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.92% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.39% 95.89%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.00% 80.33%

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.
There are no matching plants.

Cross-Links

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PubChem 73106281
LOTUS LTS0018685
wikiData Q105344636