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[11-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl]methyl 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 80d644ca-65b2-4ab9-9a53-b4118138611b
Taxonomy Phenylpropanoids and polyketides > Tannins > Complex tannins
IUPAC Name [11-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl]methyl 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C(C(OC2=C1C(=CC(=C2C3C4C(C(C(O3)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)O)C8=CC(=C(C=C8)O)O)O
SMILES (Isomeric) C1C(C(OC2=C1C(=CC(=C2C3C4C(C(C(O3)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)O)C8=CC(=C(C=C8)O)O)O
InChI InChI=1S/C42H34O23/c43-16-2-1-11(3-18(16)45)35-24(51)6-13-17(44)9-19(46)28(36(13)63-35)37-39-38(32(55)25(62-37)10-61-40(58)12-4-20(47)29(52)21(48)5-12)64-41(59)14-7-22(49)30(53)33(56)26(14)27-15(42(60)65-39)8-23(50)31(54)34(27)57/h1-5,7-9,24-25,32,35,37-39,43-57H,6,10H2
InChI Key FSPKELSGNKDWCE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H34O23
Molecular Weight 906.70 g/mol
Exact Mass 906.14908733 g/mol
Topological Polar Surface Area (TPSA) 401.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.99
H-Bond Acceptor 23
H-Bond Donor 15
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [11-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl]methyl 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 + 0.6649 66.49%
Caco-2 - 0.8982 89.82%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5663 56.63%
OATP2B1 inhibitior - 0.7123 71.23%
OATP1B1 inhibitior + 0.7387 73.87%
OATP1B3 inhibitior + 0.8303 83.03%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8583 85.83%
P-glycoprotein inhibitior + 0.6973 69.73%
P-glycoprotein substrate - 0.5612 56.12%
CYP3A4 substrate + 0.6841 68.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7688 76.88%
CYP3A4 inhibition - 0.9207 92.07%
CYP2C9 inhibition - 0.9590 95.90%
CYP2C19 inhibition - 0.9485 94.85%
CYP2D6 inhibition - 0.9628 96.28%
CYP1A2 inhibition - 0.9539 95.39%
CYP2C8 inhibition + 0.7457 74.57%
CYP inhibitory promiscuity - 0.9390 93.90%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7161 71.61%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.8933 89.33%
Skin irritation - 0.8096 80.96%
Skin corrosion - 0.9593 95.93%
Ames mutagenesis + 0.6092 60.92%
Human Ether-a-go-go-Related Gene inhibition + 0.7502 75.02%
Micronuclear + 0.7592 75.92%
Hepatotoxicity - 0.7318 73.18%
skin sensitisation - 0.8938 89.38%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.9271 92.71%
Acute Oral Toxicity (c) III 0.5037 50.37%
Estrogen receptor binding + 0.7893 78.93%
Androgen receptor binding + 0.7515 75.15%
Thyroid receptor binding + 0.5364 53.64%
Glucocorticoid receptor binding - 0.5337 53.37%
Aromatase binding - 0.5165 51.65%
PPAR gamma + 0.7204 72.04%
Honey bee toxicity - 0.7770 77.70%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8881 88.81%

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 99.83% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.52% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.75% 96.09%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 93.10% 83.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.04% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.69% 89.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 91.54% 95.64%
CHEMBL2581 P07339 Cathepsin D 91.07% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 90.37% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.12% 86.33%
CHEMBL3194 P02766 Transthyretin 88.72% 90.71%
CHEMBL2535 P11166 Glucose transporter 88.23% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.93% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.86% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.12% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.83% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.71% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.32% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.39% 99.17%
CHEMBL4208 P20618 Proteasome component C5 82.20% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.67% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.01% 95.17%

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.
Quercus salicina

Cross-Links

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PubChem 73822602
LOTUS LTS0223092
wikiData Q105000817