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2-[(4R,5S,7R,25S,26R,29R,30R,31S)-13,14,15,18,19,20,29,31,35,36-decahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-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

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Internal ID 48216a09-d467-45e7-8fec-c1a7af3ed53a
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 2-[(4R,5S,7R,25S,26R,29R,30R,31S)-13,14,15,18,19,20,29,31,35,36-decahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic 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(C(=O)O6)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](C(=O)O6)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)34(56)69-39-33-32-30(68-40(61)41(62,6-18(47)48)22-21-11(37(59)67-33)5-16(46)26(52)31(21)65-38(60)29(22)55)17(64-39)7-63-35(57)9-3-14(44)24(50)27(53)19(9)20-10(36(58)66-32)4-15(45)25(51)28(20)54/h1-5,17,22,29-30,32-33,39,42-46,49-55,62H,6-7H2,(H,47,48)/t17-,22-,29+,30-,32+,33-,39+,41-/m1/s1
InChI Key NDSCHEHLYHHQII-IDAXNRPWSA-N
Popularity 1 reference 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 0.10
Atomic LogP (AlogP) -0.89
H-Bond Acceptor 27
H-Bond Donor 14
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[(4R,5S,7R,25S,26R,29R,30R,31S)-13,14,15,18,19,20,29,31,35,36-decahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5863 58.63%
Caco-2 - 0.8854 88.54%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5478 54.78%
OATP2B1 inhibitior - 0.7135 71.35%
OATP1B1 inhibitior + 0.7356 73.56%
OATP1B3 inhibitior + 0.9334 93.34%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7986 79.86%
P-glycoprotein inhibitior + 0.7311 73.11%
P-glycoprotein substrate + 0.5915 59.15%
CYP3A4 substrate + 0.6855 68.55%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8645 86.45%
CYP3A4 inhibition - 0.8120 81.20%
CYP2C9 inhibition - 0.9018 90.18%
CYP2C19 inhibition - 0.9022 90.22%
CYP2D6 inhibition - 0.8952 89.52%
CYP1A2 inhibition - 0.9191 91.91%
CYP2C8 inhibition + 0.7424 74.24%
CYP inhibitory promiscuity - 0.9295 92.95%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6325 63.25%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.8930 89.30%
Skin irritation - 0.8021 80.21%
Skin corrosion - 0.9489 94.89%
Ames mutagenesis + 0.5038 50.38%
Human Ether-a-go-go-Related Gene inhibition + 0.7101 71.01%
Micronuclear + 0.6892 68.92%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8590 85.90%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.9047 90.47%
Acute Oral Toxicity (c) III 0.5776 57.76%
Estrogen receptor binding + 0.8186 81.86%
Androgen receptor binding + 0.7507 75.07%
Thyroid receptor binding - 0.4876 48.76%
Glucocorticoid receptor binding + 0.5653 56.53%
Aromatase binding + 0.5828 58.28%
PPAR gamma + 0.7362 73.62%
Honey bee toxicity - 0.7489 74.89%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8506 85.06%

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 99.44% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.23% 95.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.38% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 92.37% 91.49%
CHEMBL1781 P11387 DNA topoisomerase I 89.85% 97.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.68% 99.15%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.23% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.85% 99.23%
CHEMBL2581 P07339 Cathepsin D 88.82% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.77% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.23% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.93% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 85.86% 91.19%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.43% 96.09%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 84.29% 94.42%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.91% 95.89%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.41% 83.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.20% 91.71%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.93% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.61% 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 amarus

Cross-Links

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PubChem 163005208
LOTUS LTS0171481
wikiData Q105177696