PlantaeDB Logo
Login Sign-up

2-[(4R,5S,7R,18S,19S,20S,23S,24R,27S,28S,29S)-20-(carboxymethyl)-13,14,18,29,33,34-hexahydroxy-2,10,17,21,26,30-hexaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,16,22,25,31-heptaoxaheptacyclo[26.7.1.111,15.04,23.07,24.032,36.019,37]heptatriaconta-1(35),11,13,15(37),32(36),33-hexaen-27-yl]acetic 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 ad517047-4a45-4854-84bd-729f2cb2c79a
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 2-[(4R,5S,7R,18S,19S,20S,23S,24R,27S,28S,29S)-20-(carboxymethyl)-13,14,18,29,33,34-hexahydroxy-2,10,17,21,26,30-hexaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,16,22,25,31-heptaoxaheptacyclo[26.7.1.111,15.04,23.07,24.032,36.019,37]heptatriaconta-1(35),11,13,15(37),32(36),33-hexaen-27-yl]acetic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H32O28/c42-13-1-8(2-14(43)24(13)50)34(55)69-41-33-32-29(64-37(58)11(5-18(46)47)21-23-10(36(57)68-33)4-16(45)26(52)31(23)66-40(61)28(21)54)17(63-41)7-62-35(56)9-3-15(44)25(51)30-22(9)20(27(53)39(60)65-30)12(6-19(48)49)38(59)67-32/h1-4,11-12,17,20-21,27-29,32-33,41-45,50-54H,5-7H2,(H,46,47)(H,48,49)/t11-,12-,17+,20-,21-,27-,28-,29+,32-,33+,41-/m0/s1
InChI Key RQCWVRZKLJDIFK-UEMQHOQISA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C41H32O28
Molecular Weight 972.70 g/mol
Exact Mass 972.10801036 g/mol
Topological Polar Surface Area (TPSA) 450.00 Ų
XlogP -1.40
Atomic LogP (AlogP) -1.65
H-Bond Acceptor 26
H-Bond Donor 11
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[(4R,5S,7R,18S,19S,20S,23S,24R,27S,28S,29S)-20-(carboxymethyl)-13,14,18,29,33,34-hexahydroxy-2,10,17,21,26,30-hexaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,16,22,25,31-heptaoxaheptacyclo[26.7.1.111,15.04,23.07,24.032,36.019,37]heptatriaconta-1(35),11,13,15(37),32(36),33-hexaen-27-yl]acetic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6426 64.26%
Caco-2 - 0.8838 88.38%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5087 50.87%
OATP2B1 inhibitior - 0.7145 71.45%
OATP1B1 inhibitior + 0.7279 72.79%
OATP1B3 inhibitior + 0.9108 91.08%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7303 73.03%
P-glycoprotein inhibitior + 0.7119 71.19%
P-glycoprotein substrate + 0.5589 55.89%
CYP3A4 substrate + 0.6488 64.88%
CYP2C9 substrate - 0.8026 80.26%
CYP2D6 substrate - 0.8611 86.11%
CYP3A4 inhibition - 0.8325 83.25%
CYP2C9 inhibition - 0.9030 90.30%
CYP2C19 inhibition - 0.9331 93.31%
CYP2D6 inhibition - 0.8961 89.61%
CYP1A2 inhibition - 0.9314 93.14%
CYP2C8 inhibition + 0.6605 66.05%
CYP inhibitory promiscuity - 0.9175 91.75%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6899 68.99%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.8942 89.42%
Skin irritation - 0.8112 81.12%
Skin corrosion - 0.9601 96.01%
Ames mutagenesis - 0.5308 53.08%
Human Ether-a-go-go-Related Gene inhibition + 0.7631 76.31%
Micronuclear + 0.6992 69.92%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8727 87.27%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.8681 86.81%
Acute Oral Toxicity (c) III 0.5580 55.80%
Estrogen receptor binding + 0.8141 81.41%
Androgen receptor binding + 0.7705 77.05%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding - 0.5713 57.13%
Aromatase binding - 0.4872 48.72%
PPAR gamma + 0.7083 70.83%
Honey bee toxicity - 0.7727 77.27%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8545 85.45%

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 98.98% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.93% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 93.40% 91.49%
CHEMBL2581 P07339 Cathepsin D 90.11% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.74% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.67% 95.56%
CHEMBL1781 P11387 DNA topoisomerase I 89.49% 97.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.87% 96.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.18% 96.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.56% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.98% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.83% 99.23%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.03% 95.17%
CHEMBL340 P08684 Cytochrome P450 3A4 84.36% 91.19%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 84.21% 83.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.28% 99.15%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.09% 91.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.09% 95.89%
CHEMBL3194 P02766 Transthyretin 80.80% 90.71%
CHEMBL5255 O00206 Toll-like receptor 4 80.21% 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.
Euphorbia maculata

Cross-Links

Top
PubChem 162978315
LOTUS LTS0229789
wikiData Q105243238