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6-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one

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 d7279bb7-438a-4ebe-9838-0cf5ad569ea6
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name 6-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
SMILES (Canonical) CC1CC2=C(C(=CC(=C2)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O)O)C(=O)O1
SMILES (Isomeric) CC1CC2=C(C(=CC(=C2)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O)O)C(=O)O1
InChI InChI=1S/C21H28O13/c1-8-2-9-3-10(4-11(23)13(9)18(28)32-8)33-19-16(26)15(25)14(24)12(34-19)5-30-20-17(27)21(29,6-22)7-31-20/h3-4,8,12,14-17,19-20,22-27,29H,2,5-7H2,1H3
InChI Key TWNQFORIHFYPIZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H28O13
Molecular Weight 488.40 g/mol
Exact Mass 488.15299094 g/mol
Topological Polar Surface Area (TPSA) 205.00 Ų
XlogP -1.50
Atomic LogP (AlogP) -2.86
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6906 69.06%
Caco-2 - 0.8598 85.98%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6669 66.69%
OATP2B1 inhibitior - 0.8613 86.13%
OATP1B1 inhibitior + 0.9017 90.17%
OATP1B3 inhibitior + 0.9517 95.17%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.5218 52.18%
P-glycoprotein inhibitior - 0.7110 71.10%
P-glycoprotein substrate - 0.6659 66.59%
CYP3A4 substrate + 0.6548 65.48%
CYP2C9 substrate - 0.6305 63.05%
CYP2D6 substrate - 0.8699 86.99%
CYP3A4 inhibition - 0.8872 88.72%
CYP2C9 inhibition - 0.9173 91.73%
CYP2C19 inhibition - 0.8351 83.51%
CYP2D6 inhibition - 0.9069 90.69%
CYP1A2 inhibition - 0.8527 85.27%
CYP2C8 inhibition - 0.5957 59.57%
CYP inhibitory promiscuity - 0.8791 87.91%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5519 55.19%
Eye corrosion - 0.9928 99.28%
Eye irritation - 0.9389 93.89%
Skin irritation - 0.8000 80.00%
Skin corrosion - 0.9529 95.29%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7106 71.06%
Micronuclear - 0.5767 57.67%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.8548 85.48%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity + 0.5524 55.24%
Acute Oral Toxicity (c) III 0.5615 56.15%
Estrogen receptor binding + 0.7408 74.08%
Androgen receptor binding - 0.5362 53.62%
Thyroid receptor binding - 0.5202 52.02%
Glucocorticoid receptor binding - 0.4659 46.59%
Aromatase binding + 0.7165 71.65%
PPAR gamma + 0.6835 68.35%
Honey bee toxicity - 0.7691 76.91%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5950 59.50%
Fish aquatic toxicity + 0.8372 83.72%

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 99.43% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 95.90% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.50% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.29% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.72% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.08% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.76% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.50% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.59% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.75% 96.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.63% 91.07%
CHEMBL3401 O75469 Pregnane X receptor 89.47% 94.73%
CHEMBL1951 P21397 Monoamine oxidase A 87.36% 91.49%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.30% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.82% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.97% 92.94%
CHEMBL4581 P52732 Kinesin-like protein 1 84.66% 93.18%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.28% 96.95%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.69% 86.92%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.66% 97.36%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 83.21% 80.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.64% 96.21%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.63% 97.53%
CHEMBL4208 P20618 Proteasome component C5 81.46% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.62% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.55% 95.89%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.02% 95.71%

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 73007697
LOTUS LTS0221425
wikiData Q105265938