Antibiotic A447 B
| Internal ID | 4a3d6176-1fd3-49f7-ae5b-effc5f289f63 |
| Taxonomy | Phenylpropanoids and polyketides > Anthracyclines |
| IUPAC Name | 7-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-[4-(dimethylamino)-5-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C60H88N2O21/c1-12-60(71)25-40(79-44-22-33(61(8)9)57(30(6)75-44)82-46-24-38(66)58(31(7)77-46)81-42-20-17-36(64)27(3)73-42)48-51(55(70)49-50(54(48)69)53(68)47-32(52(49)67)14-13-15-37(47)65)59(60)83-45-23-34(62(10)11)56(29(5)76-45)80-43-21-18-39(28(4)74-43)78-41-19-16-35(63)26(2)72-41/h13-15,26-31,33-36,38-46,56-59,63-66,69-71H,12,16-25H2,1-11H3 |
| InChI Key | JRCMJKKALYUURJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C60H88N2O21 |
| Molecular Weight | 1173.30 g/mol |
| Exact Mass | 1172.58795782 g/mol |
| Topological Polar Surface Area (TPSA) | 293.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.70 |
| H-Bond Acceptor | 23 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 15 |
| 55945-22-7 |
| 7-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-[4-(dimethylamino)-5-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione |
| Antibiotic A447-B |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7720 | 77.20% |
| Caco-2 | - | 0.8615 | 86.15% |
| Blood Brain Barrier | - | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5476 | 54.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8583 | 85.83% |
| OATP1B3 inhibitior | + | 0.9339 | 93.39% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9012 | 90.12% |
| P-glycoprotein inhibitior | + | 0.7455 | 74.55% |
| P-glycoprotein substrate | + | 0.8257 | 82.57% |
| CYP3A4 substrate | + | 0.7275 | 72.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7920 | 79.20% |
| CYP3A4 inhibition | - | 0.8686 | 86.86% |
| CYP2C9 inhibition | - | 0.8649 | 86.49% |
| CYP2C19 inhibition | - | 0.8507 | 85.07% |
| CYP2D6 inhibition | - | 0.8474 | 84.74% |
| CYP1A2 inhibition | - | 0.7309 | 73.09% |
| CYP2C8 inhibition | + | 0.4904 | 49.04% |
| CYP inhibitory promiscuity | - | 0.8922 | 89.22% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6002 | 60.02% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.8984 | 89.84% |
| Skin irritation | - | 0.7992 | 79.92% |
| Skin corrosion | - | 0.9363 | 93.63% |
| Ames mutagenesis | + | 0.8946 | 89.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7234 | 72.34% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8949 | 89.49% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7017 | 70.17% |
| Acute Oral Toxicity (c) | II | 0.6205 | 62.05% |
| Estrogen receptor binding | + | 0.8272 | 82.72% |
| Androgen receptor binding | + | 0.7752 | 77.52% |
| Thyroid receptor binding | + | 0.6235 | 62.35% |
| Glucocorticoid receptor binding | + | 0.8182 | 81.82% |
| Aromatase binding | + | 0.6669 | 66.69% |
| PPAR gamma | + | 0.8531 | 85.31% |
| Honey bee toxicity | - | 0.6926 | 69.26% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8931 | 89.31% |
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 | 99.43% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.02% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.20% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.35% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.05% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.52% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.77% | 96.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.62% | 96.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.11% | 99.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.55% | 95.93% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 91.14% | 85.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.18% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.61% | 94.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 88.19% | 97.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.97% | 92.94% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.00% | 83.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.46% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.92% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.72% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.24% | 90.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 85.18% | 96.37% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.09% | 94.73% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.47% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.21% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.98% | 96.77% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.84% | 96.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.48% | 96.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.34% | 97.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.88% | 99.15% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.80% | 91.19% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.48% | 95.83% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 3081509 |
| LOTUS | LTS0050148 |
| wikiData | Q105133823 |