Nocardioazine B
| Internal ID | 97f63b83-d718-4bc2-832c-1c5102e398a0 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (1S,4S,12S,14S,17R,25R)-5,25-dimethyl-12-(3-methylbut-2-enyl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione |
| SMILES (Canonical) | CC(=CCC12CC3C(=O)N4C(CC5(C4NC6=CC=CC=C65)C)C(=O)N3C1N(C7=CC=CC=C27)C)C |
| SMILES (Isomeric) | CC(=CC[C@@]12C[C@H]3C(=O)N4[C@@H](C[C@]5([C@@H]4NC6=CC=CC=C65)C)C(=O)N3[C@@H]1N(C7=CC=CC=C27)C)C |
| InChI | InChI=1S/C29H32N4O2/c1-17(2)13-14-29-16-23-24(34)32-22(15-28(3)18-9-5-7-11-20(18)30-26(28)32)25(35)33(23)27(29)31(4)21-12-8-6-10-19(21)29/h5-13,22-23,26-27,30H,14-16H2,1-4H3/t22-,23-,26+,27-,28+,29-/m0/s1 |
| InChI Key | ATLREEVABDWJKO-LDAVFQOHSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C29H32N4O2 |
| Molecular Weight | 468.60 g/mol |
| Exact Mass | 468.25252628 g/mol |
| Topological Polar Surface Area (TPSA) | 55.90 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 3.98 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| (1S,4S,12S,14S,17R,25R)-5,25-dimethyl-12-(3-methylbut-2-enyl)-3,5,16,18-tetrazaheptacyclo(14.10.0.03,14.04,12.06,11.017,25.019,24)hexacosa-6,8,10,19,21,23-hexaene-2,15-dione |
| (1S,4S,12S,14S,17R,25R)-5,25-dimethyl-12-(3-methylbut-2-enyl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione |
| RefChem:166282 |
| SCHEMBL29373559 |
| CHEBI:214260 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9889 | 98.89% |
| Caco-2 | + | 0.5052 | 50.52% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5281 | 52.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8881 | 88.81% |
| OATP1B3 inhibitior | + | 0.9371 | 93.71% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6899 | 68.99% |
| BSEP inhibitior | + | 0.9671 | 96.71% |
| P-glycoprotein inhibitior | + | 0.8987 | 89.87% |
| P-glycoprotein substrate | + | 0.5093 | 50.93% |
| CYP3A4 substrate | + | 0.6356 | 63.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8347 | 83.47% |
| CYP3A4 inhibition | - | 0.5430 | 54.30% |
| CYP2C9 inhibition | + | 0.5501 | 55.01% |
| CYP2C19 inhibition | - | 0.5055 | 50.55% |
| CYP2D6 inhibition | - | 0.7824 | 78.24% |
| CYP1A2 inhibition | + | 0.5466 | 54.66% |
| CYP2C8 inhibition | - | 0.7494 | 74.94% |
| CYP inhibitory promiscuity | + | 0.6616 | 66.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6082 | 60.82% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9765 | 97.65% |
| Skin irritation | - | 0.7859 | 78.59% |
| Skin corrosion | - | 0.9144 | 91.44% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8424 | 84.24% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8525 | 85.25% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8430 | 84.30% |
| Nephrotoxicity | + | 0.5412 | 54.12% |
| Acute Oral Toxicity (c) | III | 0.4859 | 48.59% |
| Estrogen receptor binding | + | 0.7773 | 77.73% |
| Androgen receptor binding | + | 0.7279 | 72.79% |
| Thyroid receptor binding | + | 0.6890 | 68.90% |
| Glucocorticoid receptor binding | + | 0.6474 | 64.74% |
| Aromatase binding | - | 0.5604 | 56.04% |
| PPAR gamma | + | 0.6738 | 67.38% |
| Honey bee toxicity | - | 0.8951 | 89.51% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9426 | 94.26% |
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 | 97.53% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.29% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.80% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 95.60% | 89.76% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.92% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.75% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.81% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.65% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.22% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.10% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.59% | 94.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.62% | 93.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.74% | 93.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.50% | 94.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.36% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.69% | 100.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.55% | 96.39% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.04% | 98.75% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.52% | 92.97% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53307014 |
| LOTUS | LTS0012626 |
| wikiData | Q104918524 |