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2-[(14S)-7-[[(21S,22R,23R)-7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-6-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl]oxycarbonyl]-5,14,18,19-tetrahydroxy-2,11,15-trioxo-3,10,16-trioxatetracyclo[11.7.1.04,9.017,21]henicosa-1(20),4,6,8,17(21),18-hexaen-12-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 d4b55b7b-4786-4eb7-b17d-60b4069e1542
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 2-[(14S)-7-[[(21S,22R,23R)-7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-6-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl]oxycarbonyl]-5,14,18,19-tetrahydroxy-2,11,15-trioxo-3,10,16-trioxatetracyclo[11.7.1.04,9.017,21]henicosa-1(20),4,6,8,17(21),18-hexaen-12-yl]acetic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H34O31/c49-16-1-10(2-17(50)29(16)56)41(65)73-21-7-14-26(35(62)32(21)59)25-12(5-18(51)30(57)34(25)61)43(67)72-9-23-33(60)40(78-46(14)70)37(64)48(75-23)79-42(66)11-3-20(53)38-22(4-11)74-44(68)15(8-24(54)55)27-28-13(45(69)76-38)6-19(52)31(58)39(28)77-47(71)36(27)63/h1-7,15,23,27,33,36-37,40,48-53,56-64H,8-9H2,(H,54,55)/t15?,23?,27?,33-,36+,37-,40?,48+/m1/s1
InChI Key XFZJSNRIXHTZNE-HLFYJMGLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C48H34O31
Molecular Weight 1106.80 g/mol
Exact Mass 1106.10840428 g/mol
Topological Polar Surface Area (TPSA) 514.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -0.07
H-Bond Acceptor 30
H-Bond Donor 15
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[(14S)-7-[[(21S,22R,23R)-7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-6-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl]oxycarbonyl]-5,14,18,19-tetrahydroxy-2,11,15-trioxo-3,10,16-trioxatetracyclo[11.7.1.04,9.017,21]henicosa-1(20),4,6,8,17(21),18-hexaen-12-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 - 0.6301 63.01%
Caco-2 - 0.8641 86.41%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.4691 46.91%
OATP2B1 inhibitior - 0.7165 71.65%
OATP1B1 inhibitior + 0.7698 76.98%
OATP1B3 inhibitior + 0.9253 92.53%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.6967 69.67%
P-glycoprotein inhibitior + 0.7382 73.82%
P-glycoprotein substrate + 0.6826 68.26%
CYP3A4 substrate + 0.7018 70.18%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8599 85.99%
CYP3A4 inhibition - 0.9001 90.01%
CYP2C9 inhibition - 0.9532 95.32%
CYP2C19 inhibition - 0.9407 94.07%
CYP2D6 inhibition - 0.9332 93.32%
CYP1A2 inhibition - 0.9406 94.06%
CYP2C8 inhibition + 0.8153 81.53%
CYP inhibitory promiscuity - 0.9559 95.59%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6889 68.89%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.8964 89.64%
Skin irritation - 0.8139 81.39%
Skin corrosion - 0.9615 96.15%
Ames mutagenesis - 0.5108 51.08%
Human Ether-a-go-go-Related Gene inhibition + 0.7215 72.15%
Micronuclear + 0.6892 68.92%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.8869 88.69%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.9373 93.73%
Acute Oral Toxicity (c) III 0.5306 53.06%
Estrogen receptor binding + 0.7124 71.24%
Androgen receptor binding + 0.7510 75.10%
Thyroid receptor binding + 0.5384 53.84%
Glucocorticoid receptor binding - 0.4710 47.10%
Aromatase binding + 0.5997 59.97%
PPAR gamma + 0.7312 73.12%
Honey bee toxicity - 0.6472 64.72%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5049 50.49%
Fish aquatic toxicity + 0.8650 86.50%

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 98.98% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.42% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.78% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.96% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.58% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.40% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.96% 99.17%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 89.42% 83.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.21% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.27% 95.89%
CHEMBL2535 P11166 Glucose transporter 86.01% 98.75%
CHEMBL209 P07477 Trypsin I 85.71% 90.00%
CHEMBL3194 P02766 Transthyretin 85.68% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.53% 99.23%
CHEMBL1781 P11387 DNA topoisomerase I 84.22% 97.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.44% 91.19%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.36% 95.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.58% 92.62%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.86% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 81.74% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.81% 95.50%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.74% 95.78%

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.
Piper betle
Syzygium aromaticum

Cross-Links

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PubChem 16186170
NPASS NPC25026