PlantaeDB Logo
Login Sign-up

Cercidinin A

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 04bb21a4-0ce0-4d14-822c-c9cca5b94bc1
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(10R,11R,13S,14R,15S)-3,4,5,20,21,22-hexahydroxy-8,17-dioxo-13,14-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]methyl 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O3)O)O)O)O)O)O
SMILES (Isomeric) C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O3)O)O)O)O)O)O
InChI InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)62-9-23-33-34(65-40(61)14-8-22(49)30(54)32(56)25(14)24-13(39(60)64-33)7-21(48)29(53)31(24)55)35(66-37(58)11-3-17(44)27(51)18(45)4-11)41(63-23)67-38(59)12-5-19(46)28(52)20(47)6-12/h1-8,23,33-35,41-56H,9H2/t23-,33-,34+,35-,41+/m1/s1
InChI Key ZQYQKZCDCFVYLV-UUUCSUBKSA-N
Popularity 6 references in papers

Physical and Chemical Properties

Top
Molecular Formula C41H30O26
Molecular Weight 938.70 g/mol
Exact Mass 938.10253106 g/mol
Topological Polar Surface Area (TPSA) 444.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 1.67
H-Bond Acceptor 26
H-Bond Donor 15
Rotatable Bonds 7

Synonyms

Top
((10R,11R,13S,14R,15S)-3,4,5,20,21,22-hexahydroxy-8,17-dioxo-13,14-bis((3,4,5-trihydroxybenzoyl)oxy)-9,12,16-trioxatetracyclo(16.4.0.02,7.010,15)docosa-1(22),2,4,6,18,20-hexaen-11-yl)methyl 3,4,5-trihydroxybenzoate
[(10R,11R,13S,14R,15S)-3,4,5,20,21,22-hexahydroxy-8,17-dioxo-13,14-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]methyl 3,4,5-trihydroxybenzoate
RefChem:124477
1,2,6-tri-O-galloyl-3,4-(R)-hexahydroxydiphenoyl-beta-D-glucose
Nupharin A
Q7069952

2D Structure

Top
2D Structure of Cercidinin A

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4775 47.75%
Caco-2 - 0.8790 87.90%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6236 62.36%
OATP2B1 inhibitior - 0.5649 56.49%
OATP1B1 inhibitior - 0.5744 57.44%
OATP1B3 inhibitior + 0.8293 82.93%
MATE1 inhibitior + 0.5800 58.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8528 85.28%
P-glycoprotein inhibitior + 0.7509 75.09%
P-glycoprotein substrate - 0.8714 87.14%
CYP3A4 substrate + 0.5939 59.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8442 84.42%
CYP3A4 inhibition - 0.8350 83.50%
CYP2C9 inhibition - 0.8497 84.97%
CYP2C19 inhibition - 0.8538 85.38%
CYP2D6 inhibition - 0.9438 94.38%
CYP1A2 inhibition - 0.8929 89.29%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.8546 85.46%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7127 71.27%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.8664 86.64%
Skin irritation - 0.8026 80.26%
Skin corrosion - 0.9609 96.09%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7658 76.58%
Micronuclear + 0.7192 71.92%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.8374 83.74%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.9433 94.33%
Acute Oral Toxicity (c) III 0.5443 54.43%
Estrogen receptor binding + 0.7842 78.42%
Androgen receptor binding + 0.7422 74.22%
Thyroid receptor binding + 0.5218 52.18%
Glucocorticoid receptor binding + 0.5791 57.91%
Aromatase binding - 0.5582 55.82%
PPAR gamma + 0.7051 70.51%
Honey bee toxicity - 0.8636 86.36%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6250 62.50%
Fish aquatic toxicity + 0.8931 89.31%

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 99.11% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.25% 91.49%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 96.05% 83.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 96.03% 95.64%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.80% 95.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.61% 86.33%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.88% 89.34%
CHEMBL3401 O75469 Pregnane X receptor 89.78% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.72% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.66% 94.00%
CHEMBL2581 P07339 Cathepsin D 88.50% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.75% 89.00%
CHEMBL3194 P02766 Transthyretin 85.70% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.45% 99.15%
CHEMBL5255 O00206 Toll-like receptor 4 83.19% 92.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.72% 99.23%
CHEMBL4208 P20618 Proteasome component C5 81.62% 90.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.88% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.33% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.17% 96.95%

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.
Cercidiphyllum japonicum

Cross-Links

Top
PubChem 10533860
LOTUS LTS0014763
wikiData Q105381826