Tmc-66
| Internal ID | 515aa65f-2f38-4180-b3f6-72ff695f0a3b |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | (7R,10R)-3,22,29-trihydroxy-10-methyl-5,20,27-trioxo-9-oxa-6-azaheptacyclo[15.12.0.02,14.04,12.06,10.019,28.021,26]nonacosa-1(29),2,4(12),13,17,19(28),21(26),22,24-nonaene-7-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H21NO9/c1-29-9-13-7-11-5-6-12-8-15-22(23(32)14-3-2-4-17(31)21(14)24(15)33)26(35)19(12)18(11)25(34)20(13)27(36)30(29)16(10-39-29)28(37)38/h2-4,7-8,16,31,34-35H,5-6,9-10H2,1H3,(H,37,38)/t16-,29-/m1/s1 |
| InChI Key | IBUAONLWVYWMIS-HYDGNGQDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H21NO9 |
| Molecular Weight | 527.50 g/mol |
| Exact Mass | 527.12163125 g/mol |
| Topological Polar Surface Area (TPSA) | 162.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 2.54 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| (7R,10R)-3,22,29-Trihydroxy-10-methyl-5,20,27-trioxo-9-oxa-6-azaheptacyclo[15.12.0.02,14.04,12.06,10.019,28.021,26]nonacosa-1(29),2,4(12),13,17,19(28),21(26),22,24-nonaene-7-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8814 | 88.14% |
| Caco-2 | - | 0.8427 | 84.27% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7627 | 76.27% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.8927 | 89.27% |
| OATP1B3 inhibitior | + | 0.9302 | 93.02% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8900 | 89.00% |
| P-glycoprotein inhibitior | + | 0.7064 | 70.64% |
| P-glycoprotein substrate | - | 0.5126 | 51.26% |
| CYP3A4 substrate | + | 0.6761 | 67.61% |
| CYP2C9 substrate | - | 0.6029 | 60.29% |
| CYP2D6 substrate | - | 0.8831 | 88.31% |
| CYP3A4 inhibition | - | 0.9078 | 90.78% |
| CYP2C9 inhibition | - | 0.9163 | 91.63% |
| CYP2C19 inhibition | - | 0.7499 | 74.99% |
| CYP2D6 inhibition | - | 0.8679 | 86.79% |
| CYP1A2 inhibition | - | 0.8155 | 81.55% |
| CYP2C8 inhibition | - | 0.5820 | 58.20% |
| CYP inhibitory promiscuity | - | 0.8885 | 88.85% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5883 | 58.83% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.8883 | 88.83% |
| Skin irritation | - | 0.8174 | 81.74% |
| Skin corrosion | - | 0.9419 | 94.19% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6102 | 61.02% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8855 | 88.55% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.5488 | 54.88% |
| Acute Oral Toxicity (c) | III | 0.6754 | 67.54% |
| Estrogen receptor binding | + | 0.7379 | 73.79% |
| Androgen receptor binding | + | 0.7776 | 77.76% |
| Thyroid receptor binding | - | 0.5821 | 58.21% |
| Glucocorticoid receptor binding | + | 0.7138 | 71.38% |
| Aromatase binding | + | 0.5946 | 59.46% |
| PPAR gamma | + | 0.6969 | 69.69% |
| Honey bee toxicity | - | 0.8573 | 85.73% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9557 | 95.57% |
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 | 99.51% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.10% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.78% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.84% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.56% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.05% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.52% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.83% | 96.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.77% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.48% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.52% | 91.19% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 84.40% | 91.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.34% | 93.40% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.32% | 99.15% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.77% | 100.00% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 82.68% | 95.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.11% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10792244 |
| LOTUS | LTS0095742 |
| wikiData | Q75064726 |