PlantaeDB Logo
Login Sign-up

(1,2,4,13,14,15,18,19,20,34,35-Undecahydroxy-5,10,23,31-tetraoxo-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.04,38.07,26.08,29.011,16.017,22.032,37]nonatriaconta-11,13,15,17,19,21,32,34,36-nonaen-28-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 d3554214-e452-4a19-b48f-91dc578a3169
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name (1,2,4,13,14,15,18,19,20,34,35-undecahydroxy-5,10,23,31-tetraoxo-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.04,38.07,26.08,29.011,16.017,22.032,37]nonatriaconta-11,13,15,17,19,21,32,34,36-nonaen-28-yl) 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C(C2(C3C1(C(=O)OC4C5COC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)OC4C(C(O5)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C39)O2)O)O)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) C1C(C2(C3C1(C(=O)OC4C5COC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)OC4C(C(O5)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C39)O2)O)O)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C40H30O26/c41-12-1-8(2-13(42)22(12)47)33(53)65-37-31-30-28(64-38(57)39(58)6-18(46)40(59)32(39)21-11(36(56)63-31)5-16(45)25(50)29(21)66-40)17(61-37)7-60-34(54)9-3-14(43)23(48)26(51)19(9)20-10(35(55)62-30)4-15(44)24(49)27(20)52/h1-5,17-18,28,30-32,37,41-52,58-59H,6-7H2
InChI Key LCJOXNIMFDLZJH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C40H30O26
Molecular Weight 926.60 g/mol
Exact Mass 926.10253106 g/mol
Topological Polar Surface Area (TPSA) 433.00 Ų
XlogP -0.30
Atomic LogP (AlogP) -0.80
H-Bond Acceptor 26
H-Bond Donor 14
Rotatable Bonds 2

Synonyms

Top
142674-52-0
AKOS040763609

2D Structure

Top
2D Structure of (1,2,4,13,14,15,18,19,20,34,35-Undecahydroxy-5,10,23,31-tetraoxo-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.04,38.07,26.08,29.011,16.017,22.032,37]nonatriaconta-11,13,15,17,19,21,32,34,36-nonaen-28-yl) 3,4,5-trihydroxybenzoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6757 67.57%
Caco-2 - 0.8848 88.48%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6092 60.92%
OATP2B1 inhibitior - 0.7136 71.36%
OATP1B1 inhibitior + 0.7697 76.97%
OATP1B3 inhibitior + 0.9484 94.84%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7702 77.02%
P-glycoprotein inhibitior + 0.7196 71.96%
P-glycoprotein substrate + 0.6054 60.54%
CYP3A4 substrate + 0.6993 69.93%
CYP2C9 substrate - 0.5957 59.57%
CYP2D6 substrate - 0.8514 85.14%
CYP3A4 inhibition - 0.8623 86.23%
CYP2C9 inhibition - 0.8855 88.55%
CYP2C19 inhibition - 0.8463 84.63%
CYP2D6 inhibition - 0.8844 88.44%
CYP1A2 inhibition - 0.8955 89.55%
CYP2C8 inhibition + 0.7117 71.17%
CYP inhibitory promiscuity - 0.9459 94.59%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5223 52.23%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.8952 89.52%
Skin irritation - 0.7835 78.35%
Skin corrosion - 0.9376 93.76%
Ames mutagenesis + 0.6492 64.92%
Human Ether-a-go-go-Related Gene inhibition + 0.7196 71.96%
Micronuclear + 0.7833 78.33%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8355 83.55%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.7039 70.39%
Acute Oral Toxicity (c) III 0.5351 53.51%
Estrogen receptor binding + 0.8252 82.52%
Androgen receptor binding + 0.7717 77.17%
Thyroid receptor binding + 0.5352 53.52%
Glucocorticoid receptor binding + 0.6088 60.88%
Aromatase binding + 0.6098 60.98%
PPAR gamma + 0.7607 76.07%
Honey bee toxicity - 0.7329 73.29%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.8921 89.21%

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 99.05% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.99% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 91.65% 91.49%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 90.68% 83.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.75% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.67% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.26% 95.89%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.16% 96.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.33% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.23% 96.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.86% 99.23%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.87% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.53% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.23% 91.07%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.50% 92.94%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.42% 97.21%
CHEMBL2581 P07339 Cathepsin D 82.01% 98.95%
CHEMBL3194 P02766 Transthyretin 81.11% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 80.93% 91.19%
CHEMBL1781 P11387 DNA topoisomerase I 80.62% 97.00%

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.
Geranium thunbergii
Pelargonium reniforme
Phyllanthus flexuosus

Cross-Links

Top
PubChem 73989113
LOTUS LTS0200439
wikiData Q105149870