Histomodulin
| Internal ID | c831f805-f5c5-41ce-aee8-35700e665cc9 |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | 6-[[(7R,8R,10S)-8-ethyl-6,8,10,11-tetrahydroxy-7-methoxycarbonyl-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| SMILES (Canonical) | CCC1(CC(C2=C(C1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC5C(C(C(C(O5)C(=O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC5C(C(C(C(O5)C(=O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C28H28O15/c1-3-28(40)7-9(29)12-13(16(28)26(39)41-2)20(33)14-15(19(12)32)18(31)11-8(17(14)30)5-4-6-10(11)42-27-23(36)21(34)22(35)24(43-27)25(37)38/h4-6,9,16,21-24,27,29,32-36,40H,3,7H2,1-2H3,(H,37,38)/t9-,16-,21?,22?,23?,24?,27?,28+/m0/s1 |
| InChI Key | BHRAFQOREFGNGL-GIIQRTMXSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H28O15 |
| Molecular Weight | 604.50 g/mol |
| Exact Mass | 604.14282018 g/mol |
| Topological Polar Surface Area (TPSA) | 258.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | -1.02 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8024 | 80.24% |
| Caco-2 | - | 0.8835 | 88.35% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4693 | 46.93% |
| OATP2B1 inhibitior | + | 0.5632 | 56.32% |
| OATP1B1 inhibitior | + | 0.9069 | 90.69% |
| OATP1B3 inhibitior | + | 0.9628 | 96.28% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7516 | 75.16% |
| P-glycoprotein inhibitior | + | 0.6202 | 62.02% |
| P-glycoprotein substrate | + | 0.5833 | 58.33% |
| CYP3A4 substrate | + | 0.6811 | 68.11% |
| CYP2C9 substrate | - | 0.8066 | 80.66% |
| CYP2D6 substrate | - | 0.8851 | 88.51% |
| CYP3A4 inhibition | - | 0.7093 | 70.93% |
| CYP2C9 inhibition | - | 0.9388 | 93.88% |
| CYP2C19 inhibition | - | 0.9202 | 92.02% |
| CYP2D6 inhibition | - | 0.8577 | 85.77% |
| CYP1A2 inhibition | - | 0.7672 | 76.72% |
| CYP2C8 inhibition | + | 0.6086 | 60.86% |
| CYP inhibitory promiscuity | - | 0.9011 | 90.11% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6761 | 67.61% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.8999 | 89.99% |
| Skin irritation | - | 0.7486 | 74.86% |
| Skin corrosion | - | 0.9182 | 91.82% |
| Ames mutagenesis | + | 0.8563 | 85.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8788 | 87.88% |
| Micronuclear | + | 0.5418 | 54.18% |
| Hepatotoxicity | - | 0.6948 | 69.48% |
| skin sensitisation | - | 0.8951 | 89.51% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6273 | 62.73% |
| Acute Oral Toxicity (c) | III | 0.5737 | 57.37% |
| Estrogen receptor binding | + | 0.7376 | 73.76% |
| Androgen receptor binding | + | 0.6600 | 66.00% |
| Thyroid receptor binding | - | 0.5762 | 57.62% |
| Glucocorticoid receptor binding | + | 0.6694 | 66.94% |
| Aromatase binding | + | 0.5191 | 51.91% |
| PPAR gamma | + | 0.6525 | 65.25% |
| Honey bee toxicity | - | 0.7994 | 79.94% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9349 | 93.49% |
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 | 98.84% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.37% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.14% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.98% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.15% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.35% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.22% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.30% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.71% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.25% | 96.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.67% | 97.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.72% | 94.33% |
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.
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| There are no matching plants. |
| PubChem | 139585439 |
| LOTUS | LTS0139389 |
| wikiData | Q77422552 |