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(4R,5S,7R,25S,26R,29S,30S,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-nonaene-29-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 44691c0c-f8c7-4070-b96b-2eb43d4408a5
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name (4R,5S,7R,25S,26R,29S,30S,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-nonaene-29-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(C(=O)O6)O)C(C(=O)O3)(C(=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)(C(=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/C40H28O28/c41-11-1-7(2-12(42)21(11)46)32(53)68-37-31-30-28(67-39(60)40(61,38(58)59)20-19-10(35(56)66-31)5-15(45)24(49)29(19)64-36(57)27(20)52)16(63-37)6-62-33(54)8-3-13(43)22(47)25(50)17(8)18-9(34(55)65-30)4-14(44)23(48)26(18)51/h1-5,16,20,27-28,30-31,37,41-52,61H,6H2,(H,58,59)/t16-,20+,27+,28-,30+,31-,37+,40+/m1/s1
InChI Key UGIVASYMZSZAMP-BUXGXSBDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C40H28O28
Molecular Weight 956.60 g/mol
Exact Mass 956.07671023 g/mol
Topological Polar Surface Area (TPSA) 467.00 Ų
XlogP 0.40
Atomic LogP (AlogP) -1.28
H-Bond Acceptor 27
H-Bond Donor 14
Rotatable Bonds 3

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)-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-nonaene-29-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 + 0.6468 64.68%
Caco-2 - 0.8823 88.23%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6628 66.28%
OATP2B1 inhibitior - 0.7109 71.09%
OATP1B1 inhibitior + 0.7618 76.18%
OATP1B3 inhibitior + 0.9349 93.49%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8361 83.61%
P-glycoprotein inhibitior + 0.7312 73.12%
P-glycoprotein substrate + 0.5878 58.78%
CYP3A4 substrate + 0.6843 68.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8694 86.94%
CYP3A4 inhibition - 0.8211 82.11%
CYP2C9 inhibition - 0.8730 87.30%
CYP2C19 inhibition - 0.7968 79.68%
CYP2D6 inhibition - 0.9294 92.94%
CYP1A2 inhibition - 0.8655 86.55%
CYP2C8 inhibition + 0.7088 70.88%
CYP inhibitory promiscuity - 0.9250 92.50%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6347 63.47%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.8901 89.01%
Skin irritation - 0.7776 77.76%
Skin corrosion - 0.9415 94.15%
Ames mutagenesis - 0.5108 51.08%
Human Ether-a-go-go-Related Gene inhibition + 0.7022 70.22%
Micronuclear + 0.7633 76.33%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8271 82.71%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.6375 63.75%
Acute Oral Toxicity (c) III 0.5770 57.70%
Estrogen receptor binding + 0.8152 81.52%
Androgen receptor binding + 0.7546 75.46%
Thyroid receptor binding + 0.5224 52.24%
Glucocorticoid receptor binding + 0.5648 56.48%
Aromatase binding + 0.5540 55.40%
PPAR gamma + 0.7354 73.54%
Honey bee toxicity - 0.7514 75.14%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.8891 88.91%

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 99.08% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 94.62% 91.49%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 93.06% 83.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.93% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.97% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.85% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.92% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.79% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 87.31% 91.19%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.22% 99.15%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.21% 95.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.65% 95.89%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.39% 97.21%
CHEMBL1781 P11387 DNA topoisomerase I 84.94% 97.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 83.88% 94.42%
CHEMBL4530 P00488 Coagulation factor XIII 83.46% 96.00%
CHEMBL3194 P02766 Transthyretin 82.08% 90.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.96% 92.62%
CHEMBL2581 P07339 Cathepsin D 80.56% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 80.36% 92.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.30% 96.95%

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.
Caryocar villosum

Cross-Links

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PubChem 163037724
LOTUS LTS0101406
wikiData Q105272363