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(6,7,8,16,17,18,22,36,37,38,41,42,43-Tridecahydroxy-3,13,25,33,46-pentaoxo-2,12,20,26,29,32,47-heptaoxanonacyclo[26.20.0.04,9.010,24.011,21.014,19.031,48.034,39.040,45]octatetraconta-4,6,8,10,14,16,18,21,23,34,36,38,40,42,44-pentadecaen-30-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

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Internal ID fb2941fa-06e5-40bf-b018-19f064c7ccb1
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name (6,7,8,16,17,18,22,36,37,38,41,42,43-tridecahydroxy-3,13,25,33,46-pentaoxo-2,12,20,26,29,32,47-heptaoxanonacyclo[26.20.0.04,9.010,24.011,21.014,19.031,48.034,39.040,45]octatetraconta-4,6,8,10,14,16,18,21,23,34,36,38,40,42,44-pentadecaen-30-yl) 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C9C(=C(C=C8C(=O)O1)O)OC1=C(C(=C(C=C1C(=O)O9)O)O)O)O)O)O
SMILES (Isomeric) C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C9C(=C(C=C8C(=O)O1)O)OC1=C(C(=C(C=C1C(=O)O9)O)O)O)O)O)O
InChI InChI=1S/C48H30O30/c49-15-1-9(2-16(50)27(15)56)42(65)78-48-41-40(76-45(68)10-3-17(51)28(57)32(61)23(10)24-11(46(69)77-41)4-18(52)29(58)33(24)62)38-22(72-48)8-71-43(66)13-6-21(55)37-39(75-47(70)14-7-20(54)31(60)35(64)36(14)73-37)26(13)25-12(44(67)74-38)5-19(53)30(59)34(25)63/h1-7,22,38,40-41,48-64H,8H2
InChI Key ZUCCBVCDWRLPKO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H30O30
Molecular Weight 1086.70 g/mol
Exact Mass 1086.08218953 g/mol
Topological Polar Surface Area (TPSA) 500.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.68
H-Bond Acceptor 30
H-Bond Donor 16
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (6,7,8,16,17,18,22,36,37,38,41,42,43-Tridecahydroxy-3,13,25,33,46-pentaoxo-2,12,20,26,29,32,47-heptaoxanonacyclo[26.20.0.04,9.010,24.011,21.014,19.031,48.034,39.040,45]octatetraconta-4,6,8,10,14,16,18,21,23,34,36,38,40,42,44-pentadecaen-30-yl) 3,4,5-trihydroxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6391 63.91%
Caco-2 - 0.8736 87.36%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.5669 56.69%
OATP2B1 inhibitior - 0.7089 70.89%
OATP1B1 inhibitior + 0.7331 73.31%
OATP1B3 inhibitior + 0.9275 92.75%
MATE1 inhibitior + 0.5600 56.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7672 76.72%
P-glycoprotein inhibitior + 0.7359 73.59%
P-glycoprotein substrate - 0.6002 60.02%
CYP3A4 substrate + 0.6306 63.06%
CYP2C9 substrate - 0.7986 79.86%
CYP2D6 substrate - 0.8498 84.98%
CYP3A4 inhibition - 0.8063 80.63%
CYP2C9 inhibition - 0.8894 88.94%
CYP2C19 inhibition - 0.8107 81.07%
CYP2D6 inhibition - 0.9317 93.17%
CYP1A2 inhibition - 0.8763 87.63%
CYP2C8 inhibition + 0.6837 68.37%
CYP inhibitory promiscuity - 0.9195 91.95%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7100 71.00%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8846 88.46%
Skin irritation - 0.7674 76.74%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis + 0.5046 50.46%
Human Ether-a-go-go-Related Gene inhibition + 0.6865 68.65%
Micronuclear + 0.7933 79.33%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8289 82.89%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.8466 84.66%
Acute Oral Toxicity (c) III 0.4427 44.27%
Estrogen receptor binding + 0.7501 75.01%
Androgen receptor binding + 0.7205 72.05%
Thyroid receptor binding + 0.5346 53.46%
Glucocorticoid receptor binding + 0.5436 54.36%
Aromatase binding + 0.5455 54.55%
PPAR gamma + 0.7118 71.18%
Honey bee toxicity - 0.7689 76.89%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9037 90.37%

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 98.66% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 95.52% 91.49%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 91.00% 83.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.75% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.90% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.77% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.19% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.81% 99.23%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.01% 97.21%
CHEMBL2581 P07339 Cathepsin D 86.00% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 85.16% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.95% 99.17%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.84% 93.40%
CHEMBL340 P08684 Cytochrome P450 3A4 84.29% 91.19%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.98% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.66% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.60% 96.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.82% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.54% 92.62%
CHEMBL4208 P20618 Proteasome component C5 80.01% 90.00%

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.
Platycarya strobilacea

Cross-Links

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PubChem 162937079
LOTUS LTS0108824
wikiData Q105383501