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2-[5-[[3,4,5,14,20,21,22-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-11-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic 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 1f777bba-c85c-4df1-9b98-1e2eae7ebedb
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 2-[5-[[3,4,5,14,20,21,22-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-11-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid
SMILES (Canonical) C1=C(C=C(C(=C1O)O)OC2=C(C(=C(C=C2C(=O)O)O)O)O)C(=O)OC3C4C(C(C(O3)CO)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O4)O)O)O)O)O)O
SMILES (Isomeric) C1=C(C=C(C(=C1O)O)OC2=C(C(=C(C=C2C(=O)O)O)O)O)C(=O)OC3C4C(C(C(O3)CO)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O4)O)O)O)O)O)O
InChI InChI=1S/C34H26O23/c35-6-16-23(44)28-29(56-33(52)9-4-13(38)21(42)25(46)18(9)17-8(32(51)55-28)3-12(37)20(41)24(17)45)34(54-16)57-31(50)7-1-11(36)19(40)15(2-7)53-27-10(30(48)49)5-14(39)22(43)26(27)47/h1-5,16,23,28-29,34-47H,6H2,(H,48,49)
InChI Key IJUHAPKWLZACFS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H26O23
Molecular Weight 802.60 g/mol
Exact Mass 802.08648707 g/mol
Topological Polar Surface Area (TPSA) 398.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 0.61
H-Bond Acceptor 22
H-Bond Donor 14
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[5-[[3,4,5,14,20,21,22-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-11-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4831 48.31%
Caco-2 - 0.8862 88.62%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5095 50.95%
OATP2B1 inhibitior - 0.5695 56.95%
OATP1B1 inhibitior - 0.3599 35.99%
OATP1B3 inhibitior + 0.9204 92.04%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.6644 66.44%
P-glycoprotein inhibitior + 0.7036 70.36%
P-glycoprotein substrate - 0.7592 75.92%
CYP3A4 substrate + 0.5799 57.99%
CYP2C9 substrate - 0.7967 79.67%
CYP2D6 substrate - 0.8622 86.22%
CYP3A4 inhibition - 0.9120 91.20%
CYP2C9 inhibition - 0.9354 93.54%
CYP2C19 inhibition - 0.8847 88.47%
CYP2D6 inhibition - 0.9657 96.57%
CYP1A2 inhibition - 0.9167 91.67%
CYP2C8 inhibition + 0.7013 70.13%
CYP inhibitory promiscuity - 0.9241 92.41%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7403 74.03%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.8781 87.81%
Skin irritation - 0.8154 81.54%
Skin corrosion - 0.9647 96.47%
Ames mutagenesis - 0.7523 75.23%
Human Ether-a-go-go-Related Gene inhibition + 0.7651 76.51%
Micronuclear + 0.6433 64.33%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8637 86.37%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7375 73.75%
Acute Oral Toxicity (c) III 0.4225 42.25%
Estrogen receptor binding + 0.7340 73.40%
Androgen receptor binding + 0.6630 66.30%
Thyroid receptor binding + 0.5265 52.65%
Glucocorticoid receptor binding - 0.4703 47.03%
Aromatase binding + 0.5645 56.45%
PPAR gamma + 0.6953 69.53%
Honey bee toxicity - 0.8264 82.64%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.7850 78.50%
Fish aquatic toxicity + 0.8289 82.89%

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 98.32% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.47% 99.17%
CHEMBL3194 P02766 Transthyretin 94.18% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.76% 94.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.49% 99.15%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 91.04% 94.42%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.93% 96.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.89% 86.33%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 89.82% 83.00%
CHEMBL1811 P34995 Prostanoid EP1 receptor 88.79% 95.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.31% 99.23%
CHEMBL2581 P07339 Cathepsin D 88.15% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.08% 89.34%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.47% 97.21%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.56% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.54% 95.56%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 84.98% 95.64%
CHEMBL3401 O75469 Pregnane X receptor 84.61% 94.73%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.89% 96.95%
CHEMBL1951 P21397 Monoamine oxidase A 82.86% 91.49%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.27% 86.92%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 81.60% 95.78%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 81.23% 87.67%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 80.15% 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.
Rosa laevigata

Cross-Links

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PubChem 14374736
LOTUS LTS0213212
wikiData Q105114139