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2-[[(10R,11S,12R,13S,15R)-21-(6-carboxy-2,3,4-trihydroxyphenoxy)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy]-3,4,5-trihydroxybenzoic 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 1c6be270-5cf2-49be-adbc-766b8a5bf29b
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 2-[[(10R,11S,12R,13S,15R)-21-(6-carboxy-2,3,4-trihydroxyphenoxy)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy]-3,4,5-trihydroxybenzoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H34O32/c49-16-1-10(2-17(50)27(16)56)44(70)78-40-39-24(76-48(80-38-15(43(68)69)7-22(55)31(60)36(38)65)41(40)79-45(71)11-3-18(51)28(57)19(52)4-11)9-74-46(72)13-8-23(75-37-14(42(66)67)6-21(54)30(59)35(37)64)32(61)34(63)26(13)25-12(47(73)77-39)5-20(53)29(58)33(25)62/h1-8,24,39-41,48-65H,9H2,(H,66,67)(H,68,69)/t24-,39-,40+,41-,48+/m1/s1
InChI Key QJKCBMJLYJGAKY-AAUHFVRHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C48H34O32
Molecular Weight 1122.80 g/mol
Exact Mass 1122.1033189 g/mol
Topological Polar Surface Area (TPSA) 551.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.49
H-Bond Acceptor 30
H-Bond Donor 19
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[(10R,11S,12R,13S,15R)-21-(6-carboxy-2,3,4-trihydroxyphenoxy)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy]-3,4,5-trihydroxybenzoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6260 62.60%
Caco-2 - 0.8718 87.18%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6215 62.15%
OATP2B1 inhibitior - 0.5712 57.12%
OATP1B1 inhibitior + 0.7592 75.92%
OATP1B3 inhibitior + 0.9124 91.24%
MATE1 inhibitior - 0.6600 66.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8062 80.62%
P-glycoprotein inhibitior + 0.7352 73.52%
P-glycoprotein substrate - 0.5491 54.91%
CYP3A4 substrate + 0.6278 62.78%
CYP2C9 substrate - 0.7914 79.14%
CYP2D6 substrate - 0.8793 87.93%
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 + 0.7961 79.61%
CYP inhibitory promiscuity - 0.9047 90.47%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6996 69.96%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.8865 88.65%
Skin irritation - 0.7725 77.25%
Skin corrosion - 0.9531 95.31%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6965 69.65%
Micronuclear + 0.7933 79.33%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8273 82.73%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.7817 78.17%
Acute Oral Toxicity (c) III 0.5277 52.77%
Estrogen receptor binding + 0.7509 75.09%
Androgen receptor binding + 0.7418 74.18%
Thyroid receptor binding + 0.5271 52.71%
Glucocorticoid receptor binding - 0.4758 47.58%
Aromatase binding + 0.5568 55.68%
PPAR gamma + 0.7033 70.33%
Honey bee toxicity - 0.7941 79.41%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.7400 74.00%
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
CHEMBL1951 P21397 Monoamine oxidase A 99.38% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.16% 91.11%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 96.69% 83.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 94.46% 94.42%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.48% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.91% 99.23%
CHEMBL3194 P02766 Transthyretin 92.13% 90.71%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.00% 95.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.74% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.33% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.67% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.88% 95.56%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 89.82% 83.57%
CHEMBL230 P35354 Cyclooxygenase-2 89.15% 89.63%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.80% 97.21%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.47% 95.50%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.86% 96.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.44% 96.21%
CHEMBL4208 P20618 Proteasome component C5 84.01% 90.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.38% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 82.92% 91.19%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.23% 93.00%
CHEMBL1899 P46098 Serotonin 3a (5-HT3a) receptor 81.18% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.48% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.30% 89.00%

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.
Syzygium aromaticum

Cross-Links

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PubChem 163009272
LOTUS LTS0259697
wikiData Q105222714