[2-[(7,13-Dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate

Details

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Internal ID 2d3286b5-b912-45d6-b0eb-b626acf23308
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [2-[(7,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate
SMILES (Canonical) CC1C(C(C(C(O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5OC)O)C(=O)O3)O)O)OC(=O)C)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5OC)O)C(=O)O3)O)O)OC(=O)C)O
InChI InChI=1S/C23H20O13/c1-6-14(26)20(33-7(2)24)16(28)23(32-6)34-11-5-9-12-13-8(21(29)35-18(12)15(11)27)4-10(25)17(31-3)19(13)36-22(9)30/h4-6,14,16,20,23,25-28H,1-3H3
InChI Key PSQAVUUHZLODEY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H20O13
Molecular Weight 504.40 g/mol
Exact Mass 504.09039069 g/mol
Topological Polar Surface Area (TPSA) 188.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 0.69
H-Bond Acceptor 13
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[(7,13-Dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]-3,5-dihydroxy-6-methyloxan-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 + 0.7757 77.57%
Caco-2 - 0.8037 80.37%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5465 54.65%
OATP2B1 inhibitior - 0.7048 70.48%
OATP1B1 inhibitior + 0.8711 87.11%
OATP1B3 inhibitior - 0.2211 22.11%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.6067 60.67%
P-glycoprotein inhibitior + 0.5756 57.56%
P-glycoprotein substrate - 0.5724 57.24%
CYP3A4 substrate + 0.6141 61.41%
CYP2C9 substrate - 0.8175 81.75%
CYP2D6 substrate - 0.8665 86.65%
CYP3A4 inhibition - 0.8595 85.95%
CYP2C9 inhibition - 0.9520 95.20%
CYP2C19 inhibition - 0.9425 94.25%
CYP2D6 inhibition - 0.8957 89.57%
CYP1A2 inhibition - 0.7201 72.01%
CYP2C8 inhibition - 0.6000 60.00%
CYP inhibitory promiscuity - 0.7664 76.64%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5082 50.82%
Eye corrosion - 0.9842 98.42%
Eye irritation - 0.9068 90.68%
Skin irritation - 0.7461 74.61%
Skin corrosion - 0.9578 95.78%
Ames mutagenesis + 0.5799 57.99%
Human Ether-a-go-go-Related Gene inhibition - 0.4702 47.02%
Micronuclear + 0.8700 87.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.9268 92.68%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.9379 93.79%
Acute Oral Toxicity (c) II 0.4679 46.79%
Estrogen receptor binding + 0.7313 73.13%
Androgen receptor binding + 0.5309 53.09%
Thyroid receptor binding - 0.5615 56.15%
Glucocorticoid receptor binding + 0.7583 75.83%
Aromatase binding - 0.5230 52.30%
PPAR gamma + 0.5835 58.35%
Honey bee toxicity - 0.7752 77.52%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5949 59.49%
Fish aquatic toxicity + 0.9153 91.53%

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 99.73% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.25% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.64% 94.00%
CHEMBL2581 P07339 Cathepsin D 93.12% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.33% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.25% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 89.34% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.26% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 85.41% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.41% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.86% 99.23%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.61% 92.94%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 83.13% 94.42%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.56% 85.14%

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.
Caryocar villosum

Cross-Links

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PubChem 74342640
LOTUS LTS0052462
wikiData Q105214327