8,2'-Demethoxy-steffimycin C
| Internal ID | 9bfb409d-31f8-46c8-b649-f2a372d0196b |
| Taxonomy | Phenylpropanoids and polyketides > Anthracyclines |
| IUPAC Name | (7S,9R)-4,6,9-trihydroxy-2-methoxy-9-methyl-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-8,10-dihydro-7H-tetracene-5,12-dione |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2CC(CC3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=C(C=C5O)OC)(C)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)O[C@H]2C[C@](CC3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=C(C=C5O)OC)(C)O)O)O)O |
| InChI | InChI=1S/C26H28O11/c1-9-19(28)23(32)24(33)25(36-9)37-15-8-26(2,34)7-10-4-12-18(21(30)16(10)15)22(31)17-13(20(12)29)5-11(35-3)6-14(17)27/h4-6,9,15,19,23-25,27-28,30,32-34H,7-8H2,1-3H3/t9?,15-,19?,23?,24?,25?,26+/m0/s1 |
| InChI Key | GBILMBMWCHCXLJ-WJEWAYCESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H28O11 |
| Molecular Weight | 516.50 g/mol |
| Exact Mass | 516.16316171 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.46 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 3 |
| (7S,9R)-4,6,9-trihydroxy-2-methoxy-9-methyl-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-8,10-dihydro-7H-tetracene-5,12-dione |
| RefChem:106743 |
| CHEBI:199482 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6881 | 68.81% |
| Caco-2 | - | 0.7902 | 79.02% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.4876 | 48.76% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.8866 | 88.66% |
| OATP1B3 inhibitior | + | 0.9603 | 96.03% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7972 | 79.72% |
| P-glycoprotein inhibitior | - | 0.5586 | 55.86% |
| P-glycoprotein substrate | - | 0.5531 | 55.31% |
| CYP3A4 substrate | + | 0.6730 | 67.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8418 | 84.18% |
| CYP3A4 inhibition | - | 0.8185 | 81.85% |
| CYP2C9 inhibition | - | 0.9760 | 97.60% |
| CYP2C19 inhibition | - | 0.9552 | 95.52% |
| CYP2D6 inhibition | - | 0.8659 | 86.59% |
| CYP1A2 inhibition | - | 0.5663 | 56.63% |
| CYP2C8 inhibition | - | 0.6316 | 63.16% |
| CYP inhibitory promiscuity | - | 0.9668 | 96.68% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6098 | 60.98% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9025 | 90.25% |
| Skin irritation | - | 0.7669 | 76.69% |
| Skin corrosion | - | 0.9275 | 92.75% |
| Ames mutagenesis | + | 0.8335 | 83.35% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4658 | 46.58% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.6698 | 66.98% |
| skin sensitisation | - | 0.9005 | 90.05% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.4918 | 49.18% |
| Acute Oral Toxicity (c) | III | 0.4259 | 42.59% |
| Estrogen receptor binding | + | 0.7657 | 76.57% |
| Androgen receptor binding | + | 0.5886 | 58.86% |
| Thyroid receptor binding | + | 0.5165 | 51.65% |
| Glucocorticoid receptor binding | + | 0.6947 | 69.47% |
| Aromatase binding | + | 0.6683 | 66.83% |
| PPAR gamma | + | 0.7615 | 76.15% |
| Honey bee toxicity | - | 0.7709 | 77.09% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9519 | 95.19% |
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 | 99.79% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.87% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.42% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.80% | 96.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 95.29% | 96.21% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.03% | 90.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.02% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.36% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.22% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.90% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.34% | 94.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.62% | 96.38% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.13% | 99.15% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 92.04% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.56% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.62% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.74% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.94% | 95.93% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 87.62% | 95.53% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.96% | 97.36% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.82% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.48% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.57% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.11% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.95% | 93.40% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.56% | 85.31% |
| CHEMBL3714531 | Q6P988 | Palmitoleoyl-protein carboxylesterase NOTUM | 81.15% | 97.14% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 80.83% | 82.67% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 80.05% | 91.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139583726 |
| LOTUS | LTS0212761 |
| wikiData | Q75066710 |