8-Demethoxy-steffimycin D
| Internal ID | 497d1985-db10-4037-ab52-15d9f9ae1f49 |
| Taxonomy | Phenylpropanoids and polyketides > Anthracyclines |
| IUPAC Name | (7S,9R)-7-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy-4,6,9-trihydroxy-2-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H30O11/c1-10-20(29)24(33)25(36-4)26(37-10)38-16-9-27(2,34)8-11-5-13-19(22(31)17(11)16)23(32)18-14(21(13)30)6-12(35-3)7-15(18)28/h5-7,10,16,20,24-26,28-29,31,33-34H,8-9H2,1-4H3/t10?,16-,20?,24?,25?,26?,27+/m0/s1 |
| InChI Key | OLPGXNLHFAJTBC-INHNCYERSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H30O11 |
| Molecular Weight | 530.50 g/mol |
| Exact Mass | 530.17881177 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.12 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| AKOS004902231 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8211 | 82.11% |
| Caco-2 | - | 0.7576 | 75.76% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.6192 | 61.92% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.8714 | 87.14% |
| OATP1B3 inhibitior | + | 0.9600 | 96.00% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7497 | 74.97% |
| P-glycoprotein inhibitior | - | 0.4501 | 45.01% |
| P-glycoprotein substrate | + | 0.5073 | 50.73% |
| CYP3A4 substrate | + | 0.6868 | 68.68% |
| CYP2C9 substrate | - | 0.8431 | 84.31% |
| CYP2D6 substrate | - | 0.8438 | 84.38% |
| CYP3A4 inhibition | - | 0.8850 | 88.50% |
| CYP2C9 inhibition | - | 0.9758 | 97.58% |
| CYP2C19 inhibition | - | 0.9408 | 94.08% |
| CYP2D6 inhibition | - | 0.8961 | 89.61% |
| CYP1A2 inhibition | + | 0.5424 | 54.24% |
| CYP2C8 inhibition | - | 0.6364 | 63.64% |
| CYP inhibitory promiscuity | - | 0.9756 | 97.56% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5904 | 59.04% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9025 | 90.25% |
| Skin irritation | - | 0.7733 | 77.33% |
| Skin corrosion | - | 0.9361 | 93.61% |
| Ames mutagenesis | + | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5969 | 59.69% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.6198 | 61.98% |
| skin sensitisation | - | 0.9089 | 90.89% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6417 | 64.17% |
| Acute Oral Toxicity (c) | III | 0.3844 | 38.44% |
| Estrogen receptor binding | + | 0.7885 | 78.85% |
| Androgen receptor binding | + | 0.6220 | 62.20% |
| Thyroid receptor binding | + | 0.5408 | 54.08% |
| Glucocorticoid receptor binding | + | 0.6942 | 69.42% |
| Aromatase binding | + | 0.6544 | 65.44% |
| PPAR gamma | + | 0.7777 | 77.77% |
| Honey bee toxicity | - | 0.7563 | 75.63% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9615 | 96.15% |
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 | 99.80% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.71% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.42% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.41% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.62% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.24% | 90.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 95.03% | 96.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.22% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.95% | 96.38% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 93.71% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.51% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.22% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.50% | 99.15% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.24% | 95.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.41% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.83% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.29% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.81% | 86.33% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 87.47% | 95.53% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.95% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.07% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.18% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.41% | 96.77% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.05% | 97.36% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 2754652 |
| LOTUS | LTS0013230 |
| wikiData | Q77508828 |