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3-[6-[[(10R,11S,12S)-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]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic 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 f6b49068-2f1a-4f40-b9b6-35e996102854
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 3-[6-[[(10R,11S,12S)-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]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H30O27/c42-14-2-10(3-15(43)24(14)48)37(58)67-34-33-21(8-63-38(59)11-5-17(45)26(50)29(53)22(11)23-12(39(60)66-33)6-18(46)27(51)30(23)54)65-41(62)35(34)68-40(61)13-7-19(47)28(52)31(55)32(13)64-20-4-9(36(56)57)1-16(44)25(20)49/h1-7,21,33-35,41-55,62H,8H2,(H,56,57)/t21?,33-,34+,35+,41?/m1/s1
InChI Key ZZEDZBYOOXYHBR-HMZODOOTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H30O27
Molecular Weight 954.70 g/mol
Exact Mass 954.09744568 g/mol
Topological Polar Surface Area (TPSA) 464.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.59
H-Bond Acceptor 26
H-Bond Donor 16
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[6-[[(10R,11S,12S)-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]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5957 59.57%
Caco-2 - 0.8795 87.95%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.6016 60.16%
OATP2B1 inhibitior - 0.7087 70.87%
OATP1B1 inhibitior + 0.7638 76.38%
OATP1B3 inhibitior + 0.9573 95.73%
MATE1 inhibitior - 0.6600 66.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7822 78.22%
P-glycoprotein inhibitior + 0.7369 73.69%
P-glycoprotein substrate - 0.5795 57.95%
CYP3A4 substrate + 0.6407 64.07%
CYP2C9 substrate - 0.7907 79.07%
CYP2D6 substrate - 0.8721 87.21%
CYP3A4 inhibition - 0.8634 86.34%
CYP2C9 inhibition - 0.7954 79.54%
CYP2C19 inhibition - 0.8542 85.42%
CYP2D6 inhibition - 0.9031 90.31%
CYP1A2 inhibition - 0.8422 84.22%
CYP2C8 inhibition + 0.7490 74.90%
CYP inhibitory promiscuity - 0.8960 89.60%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6794 67.94%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.8867 88.67%
Skin irritation - 0.7833 78.33%
Skin corrosion - 0.9534 95.34%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6457 64.57%
Micronuclear + 0.7633 76.33%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8663 86.63%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.7651 76.51%
Acute Oral Toxicity (c) III 0.4838 48.38%
Estrogen receptor binding + 0.7609 76.09%
Androgen receptor binding + 0.7212 72.12%
Thyroid receptor binding + 0.5415 54.15%
Glucocorticoid receptor binding - 0.4736 47.36%
Aromatase binding + 0.5409 54.09%
PPAR gamma + 0.6953 69.53%
Honey bee toxicity - 0.7881 78.81%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.7700 77.00%
Fish aquatic toxicity + 0.8948 89.48%

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 98.73% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.91% 91.11%
CHEMBL3194 P02766 Transthyretin 95.25% 90.71%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 94.25% 94.42%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 93.31% 83.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 93.23% 97.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.21% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.42% 95.56%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.21% 95.17%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 90.91% 83.57%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.51% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.74% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.92% 99.15%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.26% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.78% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.10% 94.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 85.35% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.16% 91.19%
CHEMBL4208 P20618 Proteasome component C5 84.63% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.57% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.75% 96.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.33% 93.40%
CHEMBL2581 P07339 Cathepsin D 82.08% 98.95%
CHEMBL1899 P46098 Serotonin 3a (5-HT3a) receptor 81.97% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.54% 96.21%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.16% 89.34%

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 162982978
LOTUS LTS0026435
wikiData Q105386730