Steffimycin D
| Internal ID | 98afaa8a-0508-4908-8008-ec746e6c0f8f |
| Taxonomy | Phenylpropanoids and polyketides > Anthracyclines |
| IUPAC Name | 7-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy-4,6,9-trihydroxy-2,8-dimethoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H32O12/c1-10-19(30)23(34)25(37-4)27(39-10)40-24-16-11(9-28(2,35)26(24)38-5)6-13-18(21(16)32)22(33)17-14(20(13)31)7-12(36-3)8-15(17)29/h6-8,10,19,23-27,29-30,32,34-35H,9H2,1-5H3 |
| InChI Key | FAXXYXLNSNAHOO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H32O12 |
| Molecular Weight | 560.50 g/mol |
| Exact Mass | 560.18937645 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.74 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7959 | 79.59% |
| Caco-2 | - | 0.7995 | 79.95% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5469 | 54.69% |
| OATP2B1 inhibitior | - | 0.7237 | 72.37% |
| OATP1B1 inhibitior | + | 0.8642 | 86.42% |
| OATP1B3 inhibitior | + | 0.9567 | 95.67% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7509 | 75.09% |
| P-glycoprotein inhibitior | + | 0.5906 | 59.06% |
| P-glycoprotein substrate | - | 0.5262 | 52.62% |
| CYP3A4 substrate | + | 0.6841 | 68.41% |
| CYP2C9 substrate | - | 0.8431 | 84.31% |
| CYP2D6 substrate | - | 0.8438 | 84.38% |
| CYP3A4 inhibition | - | 0.8505 | 85.05% |
| CYP2C9 inhibition | - | 0.9635 | 96.35% |
| CYP2C19 inhibition | - | 0.9499 | 94.99% |
| CYP2D6 inhibition | - | 0.9024 | 90.24% |
| CYP1A2 inhibition | + | 0.5767 | 57.67% |
| CYP2C8 inhibition | + | 0.4945 | 49.45% |
| CYP inhibitory promiscuity | - | 0.9650 | 96.50% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5456 | 54.56% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9066 | 90.66% |
| Skin irritation | - | 0.7686 | 76.86% |
| Skin corrosion | - | 0.9319 | 93.19% |
| Ames mutagenesis | + | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6836 | 68.36% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5448 | 54.48% |
| skin sensitisation | - | 0.8988 | 89.88% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7928 | 79.28% |
| Acute Oral Toxicity (c) | III | 0.4170 | 41.70% |
| Estrogen receptor binding | + | 0.8414 | 84.14% |
| Androgen receptor binding | + | 0.6085 | 60.85% |
| Thyroid receptor binding | + | 0.5540 | 55.40% |
| Glucocorticoid receptor binding | + | 0.7685 | 76.85% |
| Aromatase binding | + | 0.6771 | 67.71% |
| PPAR gamma | + | 0.7982 | 79.82% |
| Honey bee toxicity | - | 0.7642 | 76.42% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9375 | 93.75% |
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 | 99.68% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.76% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.63% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.49% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.21% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.01% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.67% | 94.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.22% | 95.93% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.15% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.11% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.81% | 96.38% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.59% | 99.15% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 92.16% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.11% | 99.23% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.06% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.35% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.70% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.32% | 93.40% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 89.14% | 95.53% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.74% | 97.36% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.93% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.35% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.41% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.92% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.90% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.90% | 85.14% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 80.40% | 91.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.01% | 85.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85104722 |
| LOTUS | LTS0173250 |
| wikiData | Q104992490 |