[3,5-Dihydroxy-2-(hydroxymethyl)-6-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl] 3,4,5-trihydroxybenzoate

Details

Top
Internal ID 721eed6d-1cde-4cd2-a07d-1674d031664e
Taxonomy Phenylpropanoids and polyketides > Tannins
IUPAC Name [3,5-dihydroxy-2-(hydroxymethyl)-6-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(OC(C2O)OC(=O)C3=CC(=C(C(=C3)O)O)O)CO)O
SMILES (Isomeric) C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(OC(C2O)OC(=O)C3=CC(=C(C(=C3)O)O)O)CO)O
InChI InChI=1S/C20H20O14/c21-5-12-15(28)17(33-18(30)6-1-8(22)13(26)9(23)2-6)16(29)20(32-12)34-19(31)7-3-10(24)14(27)11(25)4-7/h1-4,12,15-17,20-29H,5H2
InChI Key BCPWVGJXNJHLKX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C20H20O14
Molecular Weight 484.40 g/mol
Exact Mass 484.08530531 g/mol
Topological Polar Surface Area (TPSA) 244.00 Ų
XlogP -0.30
Atomic LogP (AlogP) -1.26
H-Bond Acceptor 14
H-Bond Donor 9
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [3,5-Dihydroxy-2-(hydroxymethyl)-6-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl] 3,4,5-trihydroxybenzoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6228 62.28%
Caco-2 - 0.8117 81.17%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6241 62.41%
OATP2B1 inhibitior - 0.5662 56.62%
OATP1B1 inhibitior - 0.3928 39.28%
OATP1B3 inhibitior - 0.2667 26.67%
MATE1 inhibitior - 0.5600 56.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior - 0.8807 88.07%
P-glycoprotein inhibitior - 0.5642 56.42%
P-glycoprotein substrate - 0.9434 94.34%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8410 84.10%
CYP3A4 inhibition - 0.8904 89.04%
CYP2C9 inhibition - 0.8976 89.76%
CYP2C19 inhibition - 0.9279 92.79%
CYP2D6 inhibition - 0.9651 96.51%
CYP1A2 inhibition - 0.9449 94.49%
CYP2C8 inhibition - 0.6914 69.14%
CYP inhibitory promiscuity - 0.8792 87.92%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.7685 76.85%
Eye corrosion - 0.9928 99.28%
Eye irritation - 0.7469 74.69%
Skin irritation - 0.8425 84.25%
Skin corrosion - 0.9656 96.56%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4540 45.40%
Micronuclear + 0.6033 60.33%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.8328 83.28%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.8838 88.38%
Acute Oral Toxicity (c) III 0.6882 68.82%
Estrogen receptor binding + 0.7429 74.29%
Androgen receptor binding + 0.6454 64.54%
Thyroid receptor binding - 0.5570 55.70%
Glucocorticoid receptor binding + 0.5590 55.90%
Aromatase binding - 0.5819 58.19%
PPAR gamma + 0.6454 64.54%
Honey bee toxicity - 0.8838 88.38%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6150 61.50%
Fish aquatic toxicity + 0.8414 84.14%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.31% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.84% 99.17%
CHEMBL3194 P02766 Transthyretin 90.70% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.17% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 86.91% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.16% 89.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 86.14% 83.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 86.02% 95.64%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.78% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 85.31% 91.49%
CHEMBL2581 P07339 Cathepsin D 85.30% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.15% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.02% 86.92%
CHEMBL5255 O00206 Toll-like receptor 4 81.73% 92.50%

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.
Balanophora harlandii
Balanophora japonica
Balanophora laxiflora
Camellia crassicolumna
Falconeria insignis

Cross-Links

Top
PubChem 85372017
LOTUS LTS0087531
wikiData Q104923572