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2-[[(1S,19S,21S,22R,23S)-7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-6-yl]oxy]-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 5f0c2101-5e57-4a39-a851-701302f3ffd3
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 2-[[(1S,19S,21S,22R,23S)-7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-6-yl]oxy]-3,4,5-trihydroxybenzoic acid
SMILES (Canonical) C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)OC6=C(C(=C(C=C6C(=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)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)OC6=C(C(=C(C=C6C(=O)O)O)O)O)O
InChI InChI=1S/C34H26O23/c35-11-1-7(2-12(36)19(11)39)31(50)57-34-27(47)29-23(43)16(55-34)6-53-32(51)8-3-13(37)20(40)24(44)17(8)18-9(33(52)56-29)5-15(22(42)25(18)45)54-28-10(30(48)49)4-14(38)21(41)26(28)46/h1-5,16,23,27,29,34-47H,6H2,(H,48,49)/t16-,23-,27+,29-,34-/m0/s1
InChI Key AJIFASHLGBHDDS-FBVZJWFTSA-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 0.40
Atomic LogP (AlogP) 0.61
H-Bond Acceptor 22
H-Bond Donor 14
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[(1S,19S,21S,22R,23S)-7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-6-yl]oxy]-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 + 0.6364 63.64%
Caco-2 - 0.8941 89.41%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.5868 58.68%
OATP2B1 inhibitior - 0.5694 56.94%
OATP1B1 inhibitior + 0.7699 76.99%
OATP1B3 inhibitior + 0.9166 91.66%
MATE1 inhibitior - 0.6400 64.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8406 84.06%
P-glycoprotein inhibitior + 0.7038 70.38%
P-glycoprotein substrate - 0.5964 59.64%
CYP3A4 substrate + 0.6259 62.59%
CYP2C9 substrate - 0.7967 79.67%
CYP2D6 substrate - 0.8607 86.07%
CYP3A4 inhibition - 0.9116 91.16%
CYP2C9 inhibition - 0.9083 90.83%
CYP2C19 inhibition - 0.8377 83.77%
CYP2D6 inhibition - 0.9575 95.75%
CYP1A2 inhibition - 0.8596 85.96%
CYP2C8 inhibition + 0.7903 79.03%
CYP inhibitory promiscuity - 0.9485 94.85%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7032 70.32%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.8786 87.86%
Skin irritation - 0.7789 77.89%
Skin corrosion - 0.9548 95.48%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6932 69.32%
Micronuclear + 0.7833 78.33%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8461 84.61%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.8366 83.66%
Acute Oral Toxicity (c) III 0.4887 48.87%
Estrogen receptor binding + 0.7478 74.78%
Androgen receptor binding + 0.6657 66.57%
Thyroid receptor binding + 0.5278 52.78%
Glucocorticoid receptor binding - 0.4687 46.87%
Aromatase binding - 0.4881 48.81%
PPAR gamma + 0.6996 69.96%
Honey bee toxicity - 0.7761 77.61%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.8983 89.83%

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 97.40% 91.11%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 95.91% 83.00%
CHEMBL3194 P02766 Transthyretin 93.25% 90.71%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 92.82% 94.42%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.50% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.29% 94.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.29% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.02% 99.17%
CHEMBL1951 P21397 Monoamine oxidase A 90.30% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.24% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.86% 86.33%
CHEMBL230 P35354 Cyclooxygenase-2 87.30% 89.63%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 86.37% 96.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 86.16% 95.78%
CHEMBL2535 P11166 Glucose transporter 85.88% 98.75%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 85.20% 87.67%
CHEMBL2581 P07339 Cathepsin D 85.14% 98.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.92% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.31% 89.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.22% 96.21%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.98% 95.17%
CHEMBL1811 P34995 Prostanoid EP1 receptor 83.04% 95.71%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.00% 97.21%
CHEMBL1899 P46098 Serotonin 3a (5-HT3a) receptor 81.12% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.90% 93.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.75% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.26% 95.89%

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.
Cunonia macrophylla

Cross-Links

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PubChem 162919718
LOTUS LTS0019483
wikiData Q104913201