(1S,3aR)-jadomycin Ala
| Internal ID | 1284b6cc-2425-4921-8f4a-b1e8360e6fe7 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Phenanthridines and derivatives |
| IUPAC Name | (3S,6R)-19-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-3,9-dimethyl-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/C27H25NO9/c1-10-7-14-19(15(29)8-10)21-22(28-11(2)27(34)37-26(14)28)25(33)20-13(24(21)32)5-4-6-17(20)36-18-9-16(30)23(31)12(3)35-18/h4-8,11-12,16,18,23,26,29-31H,9H2,1-3H3/t11-,12-,16+,18-,23-,26+/m0/s1 |
| InChI Key | RZOHWPFQSWBZBM-VKQDQWMPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H25NO9 |
| Molecular Weight | 507.50 g/mol |
| Exact Mass | 507.15293138 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.99 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8909 | 89.09% |
| Caco-2 | - | 0.7520 | 75.20% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6450 | 64.50% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.8819 | 88.19% |
| OATP1B3 inhibitior | + | 0.9283 | 92.83% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9566 | 95.66% |
| BSEP inhibitior | + | 0.9169 | 91.69% |
| P-glycoprotein inhibitior | + | 0.6405 | 64.05% |
| P-glycoprotein substrate | + | 0.5637 | 56.37% |
| CYP3A4 substrate | + | 0.6959 | 69.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8688 | 86.88% |
| CYP3A4 inhibition | - | 0.8749 | 87.49% |
| CYP2C9 inhibition | - | 0.7666 | 76.66% |
| CYP2C19 inhibition | - | 0.7457 | 74.57% |
| CYP2D6 inhibition | - | 0.8811 | 88.11% |
| CYP1A2 inhibition | - | 0.6834 | 68.34% |
| CYP2C8 inhibition | + | 0.4434 | 44.34% |
| CYP inhibitory promiscuity | - | 0.8244 | 82.44% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Danger | 0.4911 | 49.11% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9386 | 93.86% |
| Skin irritation | - | 0.7882 | 78.82% |
| Skin corrosion | - | 0.9375 | 93.75% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5053 | 50.53% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8500 | 85.00% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5513 | 55.13% |
| Acute Oral Toxicity (c) | III | 0.5888 | 58.88% |
| Estrogen receptor binding | + | 0.7941 | 79.41% |
| Androgen receptor binding | + | 0.7266 | 72.66% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7014 | 70.14% |
| Aromatase binding | - | 0.6531 | 65.31% |
| PPAR gamma | + | 0.7014 | 70.14% |
| Honey bee toxicity | - | 0.7654 | 76.54% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9254 | 92.54% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.41% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.20% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.54% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.18% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.79% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.06% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.20% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.70% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.39% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.72% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.28% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.10% | 96.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.02% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.45% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.67% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.42% | 99.15% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.87% | 97.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.39% | 93.03% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 85.08% | 97.31% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.66% | 98.75% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.38% | 100.00% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 83.67% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.43% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.70% | 97.21% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.01% | 83.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.94% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.88% | 94.73% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.66% | 96.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.56% | 96.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139586250 |
| LOTUS | LTS0008031 |
| wikiData | Q105384817 |