PlantaeDB Logo
Login Sign-up

[(1S,4S,5R,23S,25R,26R,36S,40R)-1,10,11,12,15,16,17,31,32-nonahydroxy-2,7,20,28,35,38-hexaoxo-3,6,21,24,27,34,37-heptaoxaoctacyclo[27.10.2.04,23.05,26.08,13.014,19.033,41.036,40]hentetraconta-8,10,12,14,16,18,29,31,33(41)-nonaen-25-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 0d96c3dc-c9fb-4c8e-af2b-b5176a043815
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(1S,4S,5R,23S,25R,26R,36S,40R)-1,10,11,12,15,16,17,31,32-nonahydroxy-2,7,20,28,35,38-hexaoxo-3,6,21,24,27,34,37-heptaoxaoctacyclo[27.10.2.04,23.05,26.08,13.014,19.033,41.036,40]hentetraconta-8,10,12,14,16,18,29,31,33(41)-nonaen-25-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H28O27/c42-12-1-8(2-13(43)23(12)48)34(54)68-39-33-32-29(67-40(59)41(60)6-18(47)63-31-22(41)21-11(37(57)66-33)5-16(46)26(51)30(21)64-38(31)58)17(62-39)7-61-35(55)9-3-14(44)24(49)27(52)19(9)20-10(36(56)65-32)4-15(45)25(50)28(20)53/h1-5,17,22,29,31-33,39,42-46,48-53,60H,6-7H2/t17-,22+,29-,31-,32+,33+,39+,41-/m0/s1
InChI Key KWJWDQVAMYZQHO-YEYOLZSNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C41H28O27
Molecular Weight 952.60 g/mol
Exact Mass 952.08179561 g/mol
Topological Polar Surface Area (TPSA) 436.00 Ų
XlogP 0.40
Atomic LogP (AlogP) -0.41
H-Bond Acceptor 27
H-Bond Donor 12
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(1S,4S,5R,23S,25R,26R,36S,40R)-1,10,11,12,15,16,17,31,32-nonahydroxy-2,7,20,28,35,38-hexaoxo-3,6,21,24,27,34,37-heptaoxaoctacyclo[27.10.2.04,23.05,26.08,13.014,19.033,41.036,40]hentetraconta-8,10,12,14,16,18,29,31,33(41)-nonaen-25-yl] 3,4,5-trihydroxybenzoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7008 70.08%
Caco-2 - 0.8855 88.55%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5742 57.42%
OATP2B1 inhibitior - 0.7141 71.41%
OATP1B1 inhibitior + 0.7252 72.52%
OATP1B3 inhibitior + 0.9226 92.26%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8392 83.92%
P-glycoprotein inhibitior + 0.7347 73.47%
P-glycoprotein substrate + 0.6000 60.00%
CYP3A4 substrate + 0.6945 69.45%
CYP2C9 substrate - 0.7961 79.61%
CYP2D6 substrate - 0.8603 86.03%
CYP3A4 inhibition - 0.8379 83.79%
CYP2C9 inhibition - 0.9311 93.11%
CYP2C19 inhibition - 0.8845 88.45%
CYP2D6 inhibition - 0.9071 90.71%
CYP1A2 inhibition - 0.8928 89.28%
CYP2C8 inhibition + 0.7454 74.54%
CYP inhibitory promiscuity - 0.9613 96.13%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6292 62.92%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.8926 89.26%
Skin irritation - 0.7775 77.75%
Skin corrosion - 0.9399 93.99%
Ames mutagenesis + 0.5592 55.92%
Human Ether-a-go-go-Related Gene inhibition + 0.7124 71.24%
Micronuclear + 0.7733 77.33%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8226 82.26%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.8086 80.86%
Acute Oral Toxicity (c) III 0.6035 60.35%
Estrogen receptor binding + 0.8137 81.37%
Androgen receptor binding + 0.7582 75.82%
Thyroid receptor binding + 0.5135 51.35%
Glucocorticoid receptor binding + 0.5749 57.49%
Aromatase binding + 0.5852 58.52%
PPAR gamma + 0.7387 73.87%
Honey bee toxicity - 0.7104 71.04%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.8434 84.34%

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 99.21% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.32% 95.17%
CHEMBL1951 P21397 Monoamine oxidase A 93.66% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.33% 89.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 92.30% 83.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.58% 96.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.23% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.14% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.46% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.70% 95.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.53% 97.21%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.73% 99.15%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.40% 96.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.52% 95.89%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.47% 89.34%
CHEMBL3194 P02766 Transthyretin 85.03% 90.71%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 84.95% 94.42%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.52% 97.09%
CHEMBL1781 P11387 DNA topoisomerase I 82.88% 97.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.83% 92.62%
CHEMBL4530 P00488 Coagulation factor XIII 81.89% 96.00%
CHEMBL2581 P07339 Cathepsin D 81.55% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 81.41% 91.19%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.20% 93.03%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.98% 92.94%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.50% 96.00%
CHEMBL4208 P20618 Proteasome component C5 80.46% 90.00%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 80.19% 95.53%

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.
Acalypha hispida

Cross-Links

Top
PubChem 162988807
LOTUS LTS0211138
wikiData Q105146987