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[(10R,11R,13R,14R,15S)-3,4,5,11,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-14-yl] 3,4,5-trihydroxy-2-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)benzoate

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 4a4c38e4-2e58-4423-a7a3-bddc842ace17
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(10R,11R,13R,14R,15S)-3,4,5,11,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-14-yl] 3,4,5-trihydroxy-2-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)benzoate
SMILES (Canonical) C1=C2C(=C(C(=C1O)O)O)C3=C(C(=C(C=C3C(=O)OC4C(C(C(OC4O)CO)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C7C8=C6C(=O)OC9=C8C(=CC(=C9O)O)C(=O)O7)O)O)O)O)O)OC2=O)O)O)O
SMILES (Isomeric) C1=C2C(=C(C(=C1O)O)O)C3=C(C(=C(C=C3C(=O)O[C@@H]4[C@H]([C@@H]([C@H](O[C@H]4O)CO)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C7C8=C6C(=O)OC9=C8C(=CC(=C9O)O)C(=O)O7)O)O)O)O)O)OC2=O)O)O)O
InChI InChI=1S/C41H26O26/c42-5-14-31(34-35(41(61)62-14)67-38(58)7-2-11(44)23(48)27(52)16(7)15-6(37(57)66-34)1-10(43)22(47)26(15)51)63-36(56)8-3-12(45)24(49)28(53)17(8)19-21-20-18-9(39(59)64-33(20)30(55)29(19)54)4-13(46)25(50)32(18)65-40(21)60/h1-4,14,31,34-35,41-55,61H,5H2/t14-,31-,34+,35-,41-/m1/s1
InChI Key UCONUORHFFLSCV-QPGYFKEGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H26O26
Molecular Weight 934.60 g/mol
Exact Mass 934.07123093 g/mol
Topological Polar Surface Area (TPSA) 444.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 1.00
H-Bond Acceptor 26
H-Bond Donor 15
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(10R,11R,13R,14R,15S)-3,4,5,11,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-14-yl] 3,4,5-trihydroxy-2-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6297 62.97%
Caco-2 - 0.8789 87.89%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.5955 59.55%
OATP2B1 inhibitior + 0.5686 56.86%
OATP1B1 inhibitior + 0.7133 71.33%
OATP1B3 inhibitior + 0.9571 95.71%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.6230 62.30%
P-glycoprotein inhibitior + 0.7162 71.62%
P-glycoprotein substrate - 0.5753 57.53%
CYP3A4 substrate + 0.6489 64.89%
CYP2C9 substrate - 0.8049 80.49%
CYP2D6 substrate - 0.8558 85.58%
CYP3A4 inhibition - 0.8426 84.26%
CYP2C9 inhibition - 0.8428 84.28%
CYP2C19 inhibition - 0.9296 92.96%
CYP2D6 inhibition - 0.9485 94.85%
CYP1A2 inhibition - 0.9298 92.98%
CYP2C8 inhibition + 0.6469 64.69%
CYP inhibitory promiscuity - 0.7831 78.31%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7236 72.36%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.8907 89.07%
Skin irritation - 0.8250 82.50%
Skin corrosion - 0.9624 96.24%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6728 67.28%
Micronuclear + 0.6733 67.33%
Hepatotoxicity - 0.5842 58.42%
skin sensitisation - 0.9107 91.07%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.9223 92.23%
Acute Oral Toxicity (c) III 0.3880 38.80%
Estrogen receptor binding + 0.7901 79.01%
Androgen receptor binding + 0.7282 72.82%
Thyroid receptor binding - 0.4906 49.06%
Glucocorticoid receptor binding - 0.4689 46.89%
Aromatase binding + 0.5954 59.54%
PPAR gamma + 0.7035 70.35%
Honey bee toxicity - 0.7569 75.69%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.8593 85.93%

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 99.57% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.98% 94.00%
CHEMBL2581 P07339 Cathepsin D 94.83% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.48% 89.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 94.39% 89.34%
CHEMBL1951 P21397 Monoamine oxidase A 93.65% 91.49%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.16% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.82% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 87.39% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.32% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.14% 99.17%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.57% 86.92%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.52% 95.17%
CHEMBL3194 P02766 Transthyretin 82.47% 90.71%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 82.04% 94.42%
CHEMBL1811 P34995 Prostanoid EP1 receptor 80.42% 95.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.23% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.05% 97.09%

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.
Terminalia arjuna
Terminalia chebula

Cross-Links

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PubChem 101589227
LOTUS LTS0118919
wikiData Q104397097