2,2',8-Demethoxysteffimycin C
| Internal ID | 54113372-3014-4871-a0bc-a53c8be6947b |
| Taxonomy | Phenylpropanoids and polyketides > Anthracyclines |
| IUPAC Name | 4,6,9-trihydroxy-9-methyl-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-8,10-dihydro-7H-tetracene-5,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H26O10/c1-9-18(27)22(31)23(32)24(34-9)35-14-8-25(2,33)7-10-6-12-17(20(29)15(10)14)21(30)16-11(19(12)28)4-3-5-13(16)26/h3-6,9,14,18,22-24,26-27,29,31-33H,7-8H2,1-2H3 |
| InChI Key | DDBVKKCFOGHUJY-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H26O10 |
| Molecular Weight | 486.50 g/mol |
| Exact Mass | 486.15259702 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.46 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 2 |
| BS-1206 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6794 | 67.94% |
| Caco-2 | - | 0.8052 | 80.52% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5821 | 58.21% |
| OATP2B1 inhibitior | - | 0.7153 | 71.53% |
| OATP1B1 inhibitior | + | 0.8902 | 89.02% |
| OATP1B3 inhibitior | + | 0.9669 | 96.69% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6296 | 62.96% |
| P-glycoprotein inhibitior | - | 0.6955 | 69.55% |
| P-glycoprotein substrate | + | 0.5578 | 55.78% |
| CYP3A4 substrate | + | 0.6800 | 68.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8517 | 85.17% |
| CYP3A4 inhibition | - | 0.7819 | 78.19% |
| CYP2C9 inhibition | - | 0.9433 | 94.33% |
| CYP2C19 inhibition | - | 0.9310 | 93.10% |
| CYP2D6 inhibition | - | 0.8827 | 88.27% |
| CYP1A2 inhibition | - | 0.6451 | 64.51% |
| CYP2C8 inhibition | - | 0.6653 | 66.53% |
| CYP inhibitory promiscuity | - | 0.9620 | 96.20% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6312 | 63.12% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.8879 | 88.79% |
| Skin irritation | - | 0.7417 | 74.17% |
| Skin corrosion | - | 0.9108 | 91.08% |
| Ames mutagenesis | + | 0.9063 | 90.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5335 | 53.35% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.6718 | 67.18% |
| skin sensitisation | - | 0.8836 | 88.36% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5339 | 53.39% |
| Acute Oral Toxicity (c) | III | 0.4104 | 41.04% |
| Estrogen receptor binding | + | 0.7013 | 70.13% |
| Androgen receptor binding | + | 0.6070 | 60.70% |
| Thyroid receptor binding | + | 0.5372 | 53.72% |
| Glucocorticoid receptor binding | + | 0.7144 | 71.44% |
| Aromatase binding | + | 0.6393 | 63.93% |
| PPAR gamma | + | 0.7806 | 78.06% |
| Honey bee toxicity | - | 0.8023 | 80.23% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9741 | 97.41% |
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 | 99.81% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.69% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.35% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.78% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.19% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.49% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.10% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.31% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.78% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.76% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.61% | 92.94% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.60% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.06% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.18% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.08% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.87% | 90.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.05% | 95.93% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.68% | 99.15% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.35% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.98% | 91.07% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.59% | 83.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.55% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.42% | 97.09% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 80.72% | 91.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.34% | 93.40% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.21% | 96.67% |
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 | 85096873 |
| LOTUS | LTS0103756 |
| wikiData | Q103818286 |