PlantaeDB Logo
Login Sign-up

[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2(7),3,5,18,20-hexaen-6-yl]-3,4,5-trihydroxybenzoate

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 c0fc621b-52df-40ff-baa3-db89707aa9b5
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2(7),3,5,18,20-hexaen-6-yl]-3,4,5-trihydroxybenzoate
SMILES (Canonical) C1=C(C=C(C(=C1O)O)O)C(=O)OC2C3C(C(C(O2)CO)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C(=C5O)O)O)C6=C(C(=C(C=C6C(=O)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)C(=O)O3)O)O)O
SMILES (Isomeric) C1=C(C=C(C(=C1O)O)O)C(=O)OC2C3C(C(C(O2)CO)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C(=C5O)O)O)C6=C(C(=C(C=C6C(=O)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)C(=O)O3)O)O)O
InChI InChI=1S/C40H36O28/c41-5-14-24(50)30(56)32(58)39(63-14)68-37(61)9-4-13(46)23(49)27(53)17(9)19-20-18(28(54)31(57)29(19)55)16-8(3-12(45)22(48)26(16)52)36(60)65-33-25(51)15(6-42)64-40(34(33)66-38(20)62)67-35(59)7-1-10(43)21(47)11(44)2-7/h1-4,14-15,24-25,30,32-34,39-58H,5-6H2
InChI Key FSINKPCYHCKRJR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C40H36O28
Molecular Weight 964.70 g/mol
Exact Mass 964.13931049 g/mol
Topological Polar Surface Area (TPSA) 488.00 Ų
XlogP -1.10
Atomic LogP (AlogP) -2.56
H-Bond Acceptor 28
H-Bond Donor 18
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2(7),3,5,18,20-hexaen-6-yl]-3,4,5-trihydroxybenzoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6788 67.88%
Caco-2 - 0.8848 88.48%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5329 53.29%
OATP2B1 inhibitior - 0.7059 70.59%
OATP1B1 inhibitior - 0.3735 37.35%
OATP1B3 inhibitior + 0.9724 97.24%
MATE1 inhibitior - 0.6000 60.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.6065 60.65%
P-glycoprotein inhibitior + 0.6887 68.87%
P-glycoprotein substrate - 0.7021 70.21%
CYP3A4 substrate + 0.6306 63.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8430 84.30%
CYP3A4 inhibition - 0.9365 93.65%
CYP2C9 inhibition - 0.9171 91.71%
CYP2C19 inhibition - 0.9032 90.32%
CYP2D6 inhibition - 0.9596 95.96%
CYP1A2 inhibition - 0.9320 93.20%
CYP2C8 inhibition + 0.6815 68.15%
CYP inhibitory promiscuity - 0.8607 86.07%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6966 69.66%
Eye corrosion - 0.9927 99.27%
Eye irritation - 0.8902 89.02%
Skin irritation - 0.8466 84.66%
Skin corrosion - 0.9636 96.36%
Ames mutagenesis - 0.6123 61.23%
Human Ether-a-go-go-Related Gene inhibition + 0.7460 74.60%
Micronuclear + 0.6533 65.33%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.9177 91.77%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.7877 78.77%
Acute Oral Toxicity (c) IV 0.5235 52.35%
Estrogen receptor binding + 0.7563 75.63%
Androgen receptor binding + 0.6127 61.27%
Thyroid receptor binding - 0.4895 48.95%
Glucocorticoid receptor binding - 0.5514 55.14%
Aromatase binding + 0.5214 52.14%
PPAR gamma + 0.6989 69.89%
Honey bee toxicity - 0.7771 77.71%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6450 64.50%
Fish aquatic toxicity + 0.8498 84.98%

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 99.47% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.39% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.68% 95.17%
CHEMBL1951 P21397 Monoamine oxidase A 92.24% 91.49%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.73% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.07% 86.33%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.04% 89.34%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.02% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.99% 89.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.78% 96.21%
CHEMBL3401 O75469 Pregnane X receptor 89.34% 94.73%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.38% 97.36%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 87.97% 95.64%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 86.95% 83.00%
CHEMBL3194 P02766 Transthyretin 86.59% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.19% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.85% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.15% 96.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.82% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.06% 96.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.84% 95.50%
CHEMBL2535 P11166 Glucose transporter 81.25% 98.75%

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.
Rhoiptelea chiliantha

Cross-Links

Top
PubChem 85221196
LOTUS LTS0197385
wikiData Q105000656