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(4R,5S,7R,25S,26R,29S,30S,31S)-29-(carboxymethyl)-13,14,15,18,19,20,29,34,35-nonahydroxy-2,10,23,28-tetraoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.04,25.07,26.011,16.017,22.033,37]heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaene-31-carboxylic 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

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Internal ID e651c984-16d8-4127-ba3b-b7cf8816ffc0
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name (4R,5S,7R,25S,26R,29S,30S,31S)-29-(carboxymethyl)-13,14,15,18,19,20,29,34,35-nonahydroxy-2,10,23,28-tetraoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.04,25.07,26.011,16.017,22.033,37]heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaene-31-carboxylic acid
SMILES (Canonical) C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(O6)C(=O)O)C(C(=O)O3)(CC(=O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O
SMILES (Isomeric) C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@@H]([C@H](O6)C(=O)O)[C@](C(=O)O3)(CC(=O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O
InChI InChI=1S/C41H30O28/c42-12-1-8(2-13(43)23(12)49)35(57)69-39-33-32-29(68-40(61)41(62,6-18(47)48)22-21-11(38(60)67-33)5-16(46)26(52)30(21)65-31(22)34(55)56)17(64-39)7-63-36(58)9-3-14(44)24(50)27(53)19(9)20-10(37(59)66-32)4-15(45)25(51)28(20)54/h1-5,17,22,29,31-33,39,42-46,49-54,62H,6-7H2,(H,47,48)(H,55,56)/t17-,22+,29-,31+,32+,33-,39+,41+/m1/s1
InChI Key FTMRULQWDFEAMK-VWHBNCMFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H30O28
Molecular Weight 970.70 g/mol
Exact Mass 970.09236030 g/mol
Topological Polar Surface Area (TPSA) 467.00 Ų
XlogP 0.60
Atomic LogP (AlogP) -0.32
H-Bond Acceptor 26
H-Bond Donor 14
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4R,5S,7R,25S,26R,29S,30S,31S)-29-(carboxymethyl)-13,14,15,18,19,20,29,34,35-nonahydroxy-2,10,23,28-tetraoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.04,25.07,26.011,16.017,22.033,37]heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaene-31-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7496 74.96%
Caco-2 - 0.8862 88.62%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6624 66.24%
OATP2B1 inhibitior - 0.7125 71.25%
OATP1B1 inhibitior + 0.7409 74.09%
OATP1B3 inhibitior + 0.8995 89.95%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8399 83.99%
P-glycoprotein inhibitior + 0.7310 73.10%
P-glycoprotein substrate + 0.5562 55.62%
CYP3A4 substrate + 0.6757 67.57%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8592 85.92%
CYP3A4 inhibition - 0.7786 77.86%
CYP2C9 inhibition - 0.8822 88.22%
CYP2C19 inhibition - 0.8363 83.63%
CYP2D6 inhibition - 0.8922 89.22%
CYP1A2 inhibition - 0.8970 89.70%
CYP2C8 inhibition + 0.7731 77.31%
CYP inhibitory promiscuity - 0.8762 87.62%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5567 55.67%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.8927 89.27%
Skin irritation - 0.7893 78.93%
Skin corrosion - 0.9384 93.84%
Ames mutagenesis - 0.5062 50.62%
Human Ether-a-go-go-Related Gene inhibition + 0.7041 70.41%
Micronuclear + 0.7292 72.92%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.7980 79.80%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.8946 89.46%
Acute Oral Toxicity (c) III 0.6124 61.24%
Estrogen receptor binding + 0.8108 81.08%
Androgen receptor binding + 0.7474 74.74%
Thyroid receptor binding - 0.4917 49.17%
Glucocorticoid receptor binding + 0.5598 55.98%
Aromatase binding + 0.5740 57.40%
PPAR gamma + 0.7344 73.44%
Honey bee toxicity - 0.7392 73.92%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8843 88.43%

Targets

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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 99.51% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 96.41% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.09% 86.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.83% 95.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.13% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.57% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.51% 95.56%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 88.94% 91.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.66% 99.15%
CHEMBL1781 P11387 DNA topoisomerase I 87.38% 97.00%
CHEMBL2581 P07339 Cathepsin D 86.77% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 86.40% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.82% 99.23%
CHEMBL3194 P02766 Transthyretin 85.38% 90.71%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 84.30% 94.42%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.18% 91.07%
CHEMBL4530 P00488 Coagulation factor XIII 84.00% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.97% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.64% 94.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.92% 83.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.23% 97.09%

Plants that contains it

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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.
Phyllanthus flexuosus

Cross-Links

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PubChem 162926952
LOTUS LTS0135234
wikiData Q105001139