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[7,8-Dihydroxy-7-(1-hydroxyethyl)-3-[6-(4-methoxy-3-methyl-6-oxopyran-2-yl)hexa-1,3,5-trienyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-4-yl] acetate

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 83e1f2cd-1dd2-4a9c-8c04-7f721dba1539
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
IUPAC Name [7,8-dihydroxy-7-(1-hydroxyethyl)-3-[6-(4-methoxy-3-methyl-6-oxopyran-2-yl)hexa-1,3,5-trienyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-4-yl] acetate
SMILES (Canonical) CC1=C(OC(=O)C=C1OC)C=CC=CC=CC2C(C3(C(C(O2)(C(O3)(C(C)O)O)C)O)C)OC(=O)C
SMILES (Isomeric) CC1=C(OC(=O)C=C1OC)C=CC=CC=CC2C(C3(C(C(O2)(C(O3)(C(C)O)O)C)O)C)OC(=O)C
InChI InChI=1S/C25H32O10/c1-14-17(33-20(28)13-19(14)31-6)11-9-7-8-10-12-18-21(32-16(3)27)23(4)22(29)24(5,34-18)25(30,35-23)15(2)26/h7-13,15,18,21-22,26,29-30H,1-6H3
InChI Key KQZNWRCEZLXYOS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H32O10
Molecular Weight 492.50 g/mol
Exact Mass 492.19954721 g/mol
Topological Polar Surface Area (TPSA) 141.00 Ų
XlogP 0.30
Atomic LogP (AlogP) 1.39
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [7,8-Dihydroxy-7-(1-hydroxyethyl)-3-[6-(4-methoxy-3-methyl-6-oxopyran-2-yl)hexa-1,3,5-trienyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-4-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7684 76.84%
Caco-2 - 0.7923 79.23%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5839 58.39%
OATP2B1 inhibitior - 0.8579 85.79%
OATP1B1 inhibitior + 0.8625 86.25%
OATP1B3 inhibitior + 0.9002 90.02%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7781 77.81%
P-glycoprotein inhibitior + 0.6729 67.29%
P-glycoprotein substrate + 0.5055 50.55%
CYP3A4 substrate + 0.6645 66.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8702 87.02%
CYP3A4 inhibition - 0.5062 50.62%
CYP2C9 inhibition - 0.9016 90.16%
CYP2C19 inhibition - 0.7361 73.61%
CYP2D6 inhibition - 0.9055 90.55%
CYP1A2 inhibition - 0.9182 91.82%
CYP2C8 inhibition + 0.5971 59.71%
CYP inhibitory promiscuity - 0.7398 73.98%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Danger 0.5648 56.48%
Eye corrosion - 0.9833 98.33%
Eye irritation - 0.9432 94.32%
Skin irritation - 0.7324 73.24%
Skin corrosion - 0.9076 90.76%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8090 80.90%
Micronuclear + 0.7200 72.00%
Hepatotoxicity - 0.6226 62.26%
skin sensitisation - 0.8028 80.28%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.6401 64.01%
Acute Oral Toxicity (c) III 0.4546 45.46%
Estrogen receptor binding + 0.7737 77.37%
Androgen receptor binding + 0.7163 71.63%
Thyroid receptor binding + 0.6842 68.42%
Glucocorticoid receptor binding + 0.7028 70.28%
Aromatase binding + 0.6497 64.97%
PPAR gamma + 0.7343 73.43%
Honey bee toxicity - 0.6722 67.22%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.9545 95.45%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.34% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.11% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.81% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.69% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.60% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.02% 95.56%
CHEMBL2581 P07339 Cathepsin D 92.63% 98.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.25% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.88% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.53% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 86.99% 91.19%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.77% 94.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.08% 89.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.43% 91.07%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.94% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.92% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.72% 97.14%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.41% 97.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.74% 95.89%
CHEMBL2535 P11166 Glucose transporter 81.64% 98.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.37% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.93% 99.17%

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 74318592
LOTUS LTS0065443
wikiData Q104170539