PlantaeDB Logo
Login Sign-up

2-[4-[[3,4,5,12,21,22,23-Heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,6-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid

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 bd87e46b-0c81-437b-920c-bbeca40d303b
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 2-[4-[[3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,6-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid
SMILES (Canonical) C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)OC4=C(C(=C(C=C4C(=O)O)O)O)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)O1)O)O)O)O)O)O
SMILES (Isomeric) C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)OC4=C(C(=C(C=C4C(=O)O)O)O)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)O1)O)O)O)O)O)O
InChI InChI=1S/C41H30O27/c42-14-1-9(2-15(43)24(14)49)37(59)67-35-31(56)41(68-38(60)10-3-19(47)33(20(48)4-10)65-32-13(36(57)58)7-18(46)27(52)30(32)55)64-21-8-63-39(61)11-5-16(44)25(50)28(53)22(11)23-12(40(62)66-34(21)35)6-17(45)26(51)29(23)54/h1-7,21,31,34-35,41-56H,8H2,(H,57,58)
InChI Key VVSLAEIRQXJQMY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C41H30O27
Molecular Weight 954.70 g/mol
Exact Mass 954.09744568 g/mol
Topological Polar Surface Area (TPSA) 464.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.59
H-Bond Acceptor 26
H-Bond Donor 16
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[4-[[3,4,5,12,21,22,23-Heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,6-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6260 62.60%
Caco-2 - 0.8757 87.57%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6215 62.15%
OATP2B1 inhibitior - 0.5694 56.94%
OATP1B1 inhibitior + 0.7371 73.71%
OATP1B3 inhibitior + 0.9124 91.24%
MATE1 inhibitior - 0.6400 64.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7762 77.62%
P-glycoprotein inhibitior + 0.7359 73.59%
P-glycoprotein substrate - 0.5884 58.84%
CYP3A4 substrate + 0.6221 62.21%
CYP2C9 substrate - 0.7965 79.65%
CYP2D6 substrate - 0.8624 86.24%
CYP3A4 inhibition - 0.8556 85.56%
CYP2C9 inhibition - 0.8626 86.26%
CYP2C19 inhibition - 0.8499 84.99%
CYP2D6 inhibition - 0.9371 93.71%
CYP1A2 inhibition - 0.8350 83.50%
CYP2C8 inhibition + 0.7373 73.73%
CYP inhibitory promiscuity - 0.9047 90.47%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6996 69.96%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.8826 88.26%
Skin irritation - 0.7725 77.25%
Skin corrosion - 0.9531 95.31%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6761 67.61%
Micronuclear + 0.7933 79.33%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.8273 82.73%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.8042 80.42%
Acute Oral Toxicity (c) III 0.5277 52.77%
Estrogen receptor binding + 0.7385 73.85%
Androgen receptor binding + 0.6952 69.52%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding - 0.4867 48.67%
Aromatase binding + 0.5703 57.03%
PPAR gamma + 0.7196 71.96%
Honey bee toxicity - 0.8139 81.39%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity + 0.8919 89.19%

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 98.15% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 96.72% 91.49%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 96.24% 83.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 93.58% 94.42%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.35% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.10% 99.23%
CHEMBL230 P35354 Cyclooxygenase-2 91.66% 89.63%
CHEMBL3194 P02766 Transthyretin 91.36% 90.71%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 90.18% 95.64%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.14% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.89% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.08% 86.33%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 86.88% 96.00%
CHEMBL2581 P07339 Cathepsin D 86.67% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.34% 95.17%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 85.71% 83.57%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.44% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.33% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 80.76% 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.
There are no matching plants.

Cross-Links

Top
PubChem 162945484
LOTUS LTS0034754
wikiData Q105297844