Tiegusanin M
| Internal ID | 6ccbfaf7-805f-4b54-92b5-f765ea301d15 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | (9R,10R)-10-hydroperoxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-one |
| SMILES (Canonical) | CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(=O)C1(C)OO)OCO4)OC)OC)OC)OC |
| SMILES (Isomeric) | C[C@@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(=O)[C@]1(C)OO)OCO4)OC)OC)OC)OC |
| InChI | InChI=1S/C23H26O9/c1-11-7-12-8-14(26-3)18(27-4)20(28-5)16(12)17-13(22(24)23(11,2)32-25)9-15-19(21(17)29-6)31-10-30-15/h8-9,11,25H,7,10H2,1-6H3/t11-,23-/m1/s1 |
| InChI Key | ABISXPCYLBDMKP-QVQLBTGDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H26O9 |
| Molecular Weight | 446.40 g/mol |
| Exact Mass | 446.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.74 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9704 | 97.04% |
| Caco-2 | + | 0.8790 | 87.90% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5963 | 59.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8922 | 89.22% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8890 | 88.90% |
| P-glycoprotein inhibitior | - | 0.4314 | 43.14% |
| P-glycoprotein substrate | - | 0.7328 | 73.28% |
| CYP3A4 substrate | + | 0.6664 | 66.64% |
| CYP2C9 substrate | - | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.7268 | 72.68% |
| CYP3A4 inhibition | + | 0.6720 | 67.20% |
| CYP2C9 inhibition | + | 0.5354 | 53.54% |
| CYP2C19 inhibition | - | 0.5451 | 54.51% |
| CYP2D6 inhibition | - | 0.7474 | 74.74% |
| CYP1A2 inhibition | - | 0.6784 | 67.84% |
| CYP2C8 inhibition | + | 0.5565 | 55.65% |
| CYP inhibitory promiscuity | + | 0.5657 | 56.57% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.4533 | 45.33% |
| Eye corrosion | - | 0.9829 | 98.29% |
| Eye irritation | - | 0.8252 | 82.52% |
| Skin irritation | - | 0.7654 | 76.54% |
| Skin corrosion | - | 0.9415 | 94.15% |
| Ames mutagenesis | - | 0.5454 | 54.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4152 | 41.52% |
| Micronuclear | - | 0.5026 | 50.26% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8161 | 81.61% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6614 | 66.14% |
| Acute Oral Toxicity (c) | III | 0.4614 | 46.14% |
| Estrogen receptor binding | + | 0.9086 | 90.86% |
| Androgen receptor binding | - | 0.5588 | 55.88% |
| Thyroid receptor binding | + | 0.7600 | 76.00% |
| Glucocorticoid receptor binding | + | 0.8103 | 81.03% |
| Aromatase binding | + | 0.5809 | 58.09% |
| PPAR gamma | + | 0.8252 | 82.52% |
| Honey bee toxicity | - | 0.7404 | 74.04% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6051 | 60.51% |
| Fish aquatic toxicity | + | 0.9887 | 98.87% |
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 |
|---|---|---|---|---|
| CHEMBL261 | P00915 | Carbonic anhydrase I | 98.82% | 96.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.53% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.57% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.43% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.31% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.26% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.17% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.38% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.82% | 100.00% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 88.67% | 96.86% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.65% | 85.14% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 88.42% | 82.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.23% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.33% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.00% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.33% | 94.45% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.16% | 89.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.97% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.83% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.96% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.47% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.17% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.58% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.22% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.16% | 99.17% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.16% | 82.38% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.59% | 91.07% |
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compound!
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