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[(10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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-12-yl] 2-[5-[[(10R,11R,12R,13S,15R)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(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]oxycarbonyl]-2,3-dihydroxyphenoxy]-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 2868d1b4-f975-4ceb-91b1-2485c0594582
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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-12-yl] 2-[5-[[(10R,11R,12R,13S,15R)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(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]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3OC4=CC(=CC(=C4O)O)C(=O)OC5C(C(C6C(O5)COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
SMILES (Isomeric) C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)OC4=C(C(=C(C=C4C(=O)O[C@@H]5[C@H]([C@H]6[C@@H](COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC5O)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
InChI InChI=1S/C68H50O44/c69-22-1-14(2-23(70)39(22)79)59(93)109-56-52(92)68(106-34-13-103-63(97)18-8-28(75)43(83)48(88)36(18)37-19(64(98)107-54(34)56)9-29(76)44(84)49(37)89)112-61(95)16-5-26(73)41(81)32(6-16)104-53-21(11-31(78)46(86)51(53)91)66(100)111-58-57(110-60(94)15-3-24(71)40(80)25(72)4-15)55-33(105-67(58)101)12-102-62(96)17-7-27(74)42(82)47(87)35(17)38-20(65(99)108-55)10-30(77)45(85)50(38)90/h1-11,33-34,52,54-58,67-92,101H,12-13H2/t33-,34-,52-,54-,55-,56-,57+,58-,67?,68+/m1/s1
InChI Key RWHMQTYPYXCZDP-BGLMDHHLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C68H50O44
Molecular Weight 1571.10 g/mol
Exact Mass 1570.1674948 g/mol
Topological Polar Surface Area (TPSA) 744.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 1.77
H-Bond Acceptor 44
H-Bond Donor 25
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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-12-yl] 2-[5-[[(10R,11R,12R,13S,15R)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(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]oxycarbonyl]-2,3-dihydroxyphenoxy]-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 - 0.6572 65.72%
Caco-2 - 0.8564 85.64%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.5773 57.73%
OATP2B1 inhibitior - 0.8594 85.94%
OATP1B1 inhibitior + 0.7366 73.66%
OATP1B3 inhibitior + 0.9633 96.33%
MATE1 inhibitior - 0.5600 56.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8795 87.95%
P-glycoprotein inhibitior + 0.7421 74.21%
P-glycoprotein substrate + 0.5278 52.78%
CYP3A4 substrate + 0.6736 67.36%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8499 84.99%
CYP3A4 inhibition - 0.9083 90.83%
CYP2C9 inhibition - 0.8138 81.38%
CYP2C19 inhibition - 0.8178 81.78%
CYP2D6 inhibition - 0.9063 90.63%
CYP1A2 inhibition - 0.8575 85.75%
CYP2C8 inhibition + 0.7774 77.74%
CYP inhibitory promiscuity - 0.8823 88.23%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6378 63.78%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.8958 89.58%
Skin irritation - 0.8202 82.02%
Skin corrosion - 0.9519 95.19%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7581 75.81%
Micronuclear + 0.7533 75.33%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.8570 85.70%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8442 84.42%
Acute Oral Toxicity (c) III 0.4728 47.28%
Estrogen receptor binding + 0.6903 69.03%
Androgen receptor binding + 0.7223 72.23%
Thyroid receptor binding + 0.6133 61.33%
Glucocorticoid receptor binding + 0.6261 62.61%
Aromatase binding + 0.6418 64.18%
PPAR gamma + 0.7440 74.40%
Honey bee toxicity - 0.7689 76.89%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5449 54.49%
Fish aquatic toxicity + 0.8794 87.94%

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 98.31% 91.49%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 96.28% 83.57%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.51% 95.17%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 93.83% 83.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.54% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.91% 89.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.98% 96.21%
CHEMBL3194 P02766 Transthyretin 90.37% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.98% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.40% 99.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.95% 97.21%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 87.55% 94.42%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.49% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.11% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.98% 99.23%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.85% 99.15%
CHEMBL2535 P11166 Glucose transporter 85.81% 98.75%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 85.12% 95.78%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 84.83% 95.64%
CHEMBL2581 P07339 Cathepsin D 83.78% 98.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.17% 95.50%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.89% 96.00%
CHEMBL4208 P20618 Proteasome component C5 82.30% 90.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.04% 100.00%
CHEMBL4530 P00488 Coagulation factor XIII 81.47% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.04% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.12% 92.62%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 102481762
LOTUS LTS0164152
wikiData Q105246508