IT-62-B
| Internal ID | 6f1e2be8-71c6-4128-819b-181b05fbde4d |
| Taxonomy | Phenylpropanoids and polyketides > Anthracyclines |
| IUPAC Name | (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[[(1S,11S,12S)-4-(1-hydroxypropan-2-yl)-9-(2-hydroxypropyl)-7,12-dimethyl-3-oxo-5,8,10,13-tetraoxa-2-azatricyclo[9.4.0.02,6]pentadecan-14-yl]oxy]-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H47NO15/c1-15(14-41)35-37(48)40-22-11-26(51-17(3)36(22)54-25(10-16(2)42)52-18(4)38(40)55-35)53-24-13-39(49,19(5)43)12-21-28(24)34(47)30-29(32(21)45)31(44)20-8-7-9-23(50-6)27(20)33(30)46/h7-9,15-18,22,24-26,35-36,38,41-42,45,47,49H,10-14H2,1-6H3/t15?,16?,17-,18?,22-,24-,25?,26?,35?,36+,38?,39-/m0/s1 |
| InChI Key | JVRLFIBJALHFAP-JLHPLHHJSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C39H47NO15 |
| Molecular Weight | 769.80 g/mol |
| Exact Mass | 769.29456979 g/mol |
| Topological Polar Surface Area (TPSA) | 228.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 1.79 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| GTPL11032 |
| (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[[(1S,11S,12S)-4-(1-hydroxypropan-2-yl)-9-(2-hydroxypropyl)-7,12-dimethyl-3-oxo-5,8,10,13-tetraoxa-2-azatricyclo[9.4.0.02,6]pentadecan-14-yl]oxy]-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8309 | 83.09% |
| Caco-2 | - | 0.8572 | 85.72% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Lysosomes | 0.4022 | 40.22% |
| OATP2B1 inhibitior | - | 0.7140 | 71.40% |
| OATP1B1 inhibitior | + | 0.8439 | 84.39% |
| OATP1B3 inhibitior | + | 0.9268 | 92.68% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8715 | 87.15% |
| P-glycoprotein inhibitior | + | 0.7591 | 75.91% |
| P-glycoprotein substrate | + | 0.8873 | 88.73% |
| CYP3A4 substrate | + | 0.7282 | 72.82% |
| CYP2C9 substrate | - | 0.6433 | 64.33% |
| CYP2D6 substrate | - | 0.8656 | 86.56% |
| CYP3A4 inhibition | - | 0.7727 | 77.27% |
| CYP2C9 inhibition | - | 0.8155 | 81.55% |
| CYP2C19 inhibition | - | 0.8949 | 89.49% |
| CYP2D6 inhibition | - | 0.9315 | 93.15% |
| CYP1A2 inhibition | - | 0.8167 | 81.67% |
| CYP2C8 inhibition | + | 0.4438 | 44.38% |
| CYP inhibitory promiscuity | - | 0.7515 | 75.15% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5310 | 53.10% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9203 | 92.03% |
| Skin irritation | - | 0.8014 | 80.14% |
| Skin corrosion | - | 0.9428 | 94.28% |
| Ames mutagenesis | + | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4290 | 42.90% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.7500 | 75.00% |
| skin sensitisation | - | 0.8900 | 89.00% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.7077 | 70.77% |
| Acute Oral Toxicity (c) | III | 0.5065 | 50.65% |
| Estrogen receptor binding | + | 0.8720 | 87.20% |
| Androgen receptor binding | + | 0.7886 | 78.86% |
| Thyroid receptor binding | - | 0.5125 | 51.25% |
| Glucocorticoid receptor binding | + | 0.8394 | 83.94% |
| Aromatase binding | + | 0.7665 | 76.65% |
| PPAR gamma | + | 0.8011 | 80.11% |
| Honey bee toxicity | - | 0.6348 | 63.48% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8262 | 82.62% |
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 | 98.77% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.64% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.39% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.40% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.16% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.76% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.15% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.18% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 94.88% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.31% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.12% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.68% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.37% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.60% | 91.24% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.59% | 92.88% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.60% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.86% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.97% | 94.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.28% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.74% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.11% | 93.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.10% | 96.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139584829 |
| LOTUS | LTS0148272 |
| wikiData | Q77376581 |