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(15,16,17,20,21,33,34,35,38,39,42,43,44-Tridecahydroxy-4,12,25,30,47-pentaoxo-5,8,11,26,29,40,48-heptaoxanonacyclo[20.17.9.03,37.07,28.010,27.013,18.019,24.031,36.041,46]octatetraconta-1(39),2,13,15,17,19,21,23,31,33,35,37,41,43,45-pentadecaen-9-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 5c287516-1ddf-4913-bece-aef39391a495
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name (15,16,17,20,21,33,34,35,38,39,42,43,44-tridecahydroxy-4,12,25,30,47-pentaoxo-5,8,11,26,29,40,48-heptaoxanonacyclo[20.17.9.03,37.07,28.010,27.013,18.019,24.031,36.041,46]octatetraconta-1(39),2,13,15,17,19,21,23,31,33,35,37,41,43,45-pentadecaen-9-yl) 3,4,5-trihydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H30O30/c49-15-1-9(2-16(50)27(15)54)42(65)78-48-41-40-39-22(74-48)8-71-43(66)12-6-20(31(58)35(62)25(12)23-10(44(67)75-39)3-17(51)28(55)33(23)60)72-38-14(5-19(53)30(57)37(38)64)47(70)73-21-7-13(46(69)76-40)26(36(63)32(21)59)24-11(45(68)77-41)4-18(52)29(56)34(24)61/h1-7,22,39-41,48-64H,8H2
InChI Key KIEOSZVDQBDZNC-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 (15,16,17,20,21,33,34,35,38,39,42,43,44-Tridecahydroxy-4,12,25,30,47-pentaoxo-5,8,11,26,29,40,48-heptaoxanonacyclo[20.17.9.03,37.07,28.010,27.013,18.019,24.031,36.041,46]octatetraconta-1(39),2,13,15,17,19,21,23,31,33,35,37,41,43,45-pentadecaen-9-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 + 0.6260 62.60%
Caco-2 - 0.8783 87.83%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6215 62.15%
OATP2B1 inhibitior - 0.5709 57.09%
OATP1B1 inhibitior + 0.7521 75.21%
OATP1B3 inhibitior + 0.9124 91.24%
MATE1 inhibitior + 0.5600 56.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8291 82.91%
P-glycoprotein inhibitior + 0.7370 73.70%
P-glycoprotein substrate - 0.5914 59.14%
CYP3A4 substrate + 0.6463 64.63%
CYP2C9 substrate - 0.7987 79.87%
CYP2D6 substrate - 0.8481 84.81%
CYP3A4 inhibition - 0.8556 85.56%
CYP2C9 inhibition - 0.8626 86.26%
CYP2C19 inhibition - 0.8499 84.99%
CYP2D6 inhibition - 0.9371 93.71%
CYP1A2 inhibition - 0.8350 83.50%
CYP2C8 inhibition + 0.7016 70.16%
CYP inhibitory promiscuity - 0.9047 90.47%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6996 69.96%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.8825 88.25%
Skin irritation - 0.7725 77.25%
Skin corrosion - 0.9531 95.31%
Ames mutagenesis + 0.5146 51.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7017 70.17%
Micronuclear + 0.7933 79.33%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8273 82.73%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.8876 88.76%
Acute Oral Toxicity (c) III 0.5277 52.77%
Estrogen receptor binding + 0.7572 75.72%
Androgen receptor binding + 0.7265 72.65%
Thyroid receptor binding + 0.5366 53.66%
Glucocorticoid receptor binding + 0.5530 55.30%
Aromatase binding - 0.4921 49.21%
PPAR gamma + 0.6977 69.77%
Honey bee toxicity - 0.7801 78.01%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.8919 89.19%

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 98.80% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.87% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.42% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.17% 94.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 91.70% 83.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.03% 86.33%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 89.60% 83.57%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.86% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.20% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.99% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 86.50% 94.73%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.21% 97.21%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.17% 95.17%
CHEMBL4208 P20618 Proteasome component C5 85.78% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.53% 99.15%
CHEMBL2581 P07339 Cathepsin D 84.12% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.15% 95.89%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.62% 95.78%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.19% 93.40%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.18% 92.62%
CHEMBL2535 P11166 Glucose transporter 80.97% 98.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.83% 96.09%

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.
Stachyurus praecox

Cross-Links

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PubChem 162857216
LOTUS LTS0063375
wikiData Q105141470