Jadomycin F
| Internal ID | 9f5ccdf6-13b5-4fb5-a96c-94527cbcd2d8 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Phenanthridines and derivatives |
| IUPAC Name | (3S,6S)-3-benzyl-19-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H29NO9/c1-15-11-19-25(21(35)12-15)27-28(34-20(33(40)43-32(19)34)13-17-7-4-3-5-8-17)31(39)26-18(30(27)38)9-6-10-23(26)42-24-14-22(36)29(37)16(2)41-24/h3-12,16,20,22,24,29,32,35-37H,13-14H2,1-2H3/t16-,20-,22+,24-,29-,32-/m0/s1 |
| InChI Key | OCASEYRRLPLBRV-WMTFKKCMSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C33H29NO9 |
| Molecular Weight | 583.60 g/mol |
| Exact Mass | 583.18423150 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.21 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| CHEMBL1631686 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9055 | 90.55% |
| Caco-2 | - | 0.8332 | 83.32% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6913 | 69.13% |
| OATP2B1 inhibitior | - | 0.7162 | 71.62% |
| OATP1B1 inhibitior | + | 0.8592 | 85.92% |
| OATP1B3 inhibitior | + | 0.9291 | 92.91% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8700 | 87.00% |
| BSEP inhibitior | + | 0.9654 | 96.54% |
| P-glycoprotein inhibitior | + | 0.7939 | 79.39% |
| P-glycoprotein substrate | + | 0.6691 | 66.91% |
| CYP3A4 substrate | + | 0.7173 | 71.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8688 | 86.88% |
| CYP3A4 inhibition | - | 0.8494 | 84.94% |
| CYP2C9 inhibition | - | 0.7044 | 70.44% |
| CYP2C19 inhibition | - | 0.7217 | 72.17% |
| CYP2D6 inhibition | - | 0.8728 | 87.28% |
| CYP1A2 inhibition | - | 0.7049 | 70.49% |
| CYP2C8 inhibition | + | 0.6033 | 60.33% |
| CYP inhibitory promiscuity | - | 0.6872 | 68.72% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Danger | 0.4801 | 48.01% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9435 | 94.35% |
| Skin irritation | - | 0.7890 | 78.90% |
| Skin corrosion | - | 0.9369 | 93.69% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6567 | 65.67% |
| Micronuclear | + | 0.8359 | 83.59% |
| Hepatotoxicity | + | 0.5716 | 57.16% |
| skin sensitisation | - | 0.8510 | 85.10% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6152 | 61.52% |
| Acute Oral Toxicity (c) | III | 0.5948 | 59.48% |
| Estrogen receptor binding | + | 0.8162 | 81.62% |
| Androgen receptor binding | + | 0.7652 | 76.52% |
| Thyroid receptor binding | - | 0.4915 | 49.15% |
| Glucocorticoid receptor binding | + | 0.7513 | 75.13% |
| Aromatase binding | - | 0.6600 | 66.00% |
| PPAR gamma | + | 0.7449 | 74.49% |
| Honey bee toxicity | - | 0.7440 | 74.40% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9047 | 90.47% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.70% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.65% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.06% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.49% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.01% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.64% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.54% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.06% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.98% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.77% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.94% | 95.89% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 88.50% | 96.25% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.54% | 93.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.45% | 97.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.34% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.19% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.19% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.64% | 95.89% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.71% | 97.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.98% | 96.38% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.64% | 95.50% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 82.56% | 97.31% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.37% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 53323793 |
| LOTUS | LTS0166518 |
| wikiData | Q77278398 |