PlantaeDB Logo
Login Sign-up

[4,7-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-8-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

Top
Internal ID d386b095-9f80-4166-aff4-64456c42541b
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
IUPAC Name [4,7-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-8-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)OC(=O)C)C)O
SMILES (Isomeric) CC1=C(OC(=O)C=C1OC)C=CC=CC=CC2C(C3(C(C(O2)(C(O3)(C(C)O)O)C)OC(=O)C)C)O
InChI InChI=1S/C25H32O10/c1-14-17(33-20(28)13-19(14)31-6)11-9-7-8-10-12-18-21(29)23(4)22(32-16(3)27)24(5,34-18)25(30,35-23)15(2)26/h7-13,15,18,21-22,26,29-30H,1-6H3
InChI Key OSLLNECGPXNXCT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
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

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [4,7-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-8-yl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8767 87.67%
Caco-2 - 0.7970 79.70%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6959 69.59%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8705 87.05%
OATP1B3 inhibitior + 0.8778 87.78%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8096 80.96%
P-glycoprotein inhibitior + 0.6394 63.94%
P-glycoprotein substrate + 0.5076 50.76%
CYP3A4 substrate + 0.6694 66.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8702 87.02%
CYP3A4 inhibition - 0.5495 54.95%
CYP2C9 inhibition - 0.9102 91.02%
CYP2C19 inhibition - 0.6552 65.52%
CYP2D6 inhibition - 0.9020 90.20%
CYP1A2 inhibition - 0.9263 92.63%
CYP2C8 inhibition + 0.5872 58.72%
CYP inhibitory promiscuity - 0.7987 79.87%
UGT catelyzed + 0.7362 73.62%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Danger 0.5762 57.62%
Eye corrosion - 0.9827 98.27%
Eye irritation - 0.9395 93.95%
Skin irritation - 0.7337 73.37%
Skin corrosion - 0.9125 91.25%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7420 74.20%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.6226 62.26%
skin sensitisation - 0.8106 81.06%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.5988 59.88%
Acute Oral Toxicity (c) III 0.4180 41.80%
Estrogen receptor binding + 0.8005 80.05%
Androgen receptor binding + 0.7236 72.36%
Thyroid receptor binding + 0.6947 69.47%
Glucocorticoid receptor binding + 0.7018 70.18%
Aromatase binding + 0.6833 68.33%
PPAR gamma + 0.7210 72.10%
Honey bee toxicity - 0.7063 70.63%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9639 96.39%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.96% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.88% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.26% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.66% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.30% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.92% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.88% 98.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.57% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.68% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.67% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 88.40% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.88% 95.89%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.17% 89.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.05% 99.17%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.96% 90.24%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 83.72% 85.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.82% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.49% 97.14%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.08% 92.88%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.04% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 81.67% 94.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.83% 96.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.17% 92.62%

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.
There are no matching plants.

Cross-Links

Top
PubChem 74318588
LOTUS LTS0198324
wikiData Q104193699