N-Oxide paraherquamide
| Internal ID | d56f63fb-44e5-4d4d-86f4-9491c6e4b41f |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | (1'S,6'R,7'R,8R,9'S)-6'-hydroxy-4,4,6',10',10',13'-hexamethyl-3'-oxidospiro[10H-[1,4]dioxepino[2,3-g]indole-8,11'-13-aza-3-azoniatetracyclo[5.5.2.01,9.03,7]tetradecane]-9,14'-dione |
| SMILES (Canonical) | CC1(C=COC2=C(O1)C=CC3=C2NC(=O)C34CC56C[N+]7(CCC(C7(CC5C4(C)C)C(=O)N6C)(C)O)[O-])C |
| SMILES (Isomeric) | C[C@]1(CC[N+]2([C@]13C[C@@H]4[C@](C2)(C[C@@]5(C4(C)C)C6=C(C7=C(C=C6)OC(C=CO7)(C)C)NC5=O)N(C3=O)C)[O-])O |
| InChI | InChI=1S/C28H35N3O6/c1-23(2)10-12-36-20-17(37-23)8-7-16-19(20)29-21(32)27(16)14-26-15-31(35)11-9-25(5,34)28(31,22(33)30(26)6)13-18(26)24(27,3)4/h7-8,10,12,18,34H,9,11,13-15H2,1-6H3,(H,29,32)/t18-,25+,26+,27+,28-,31?/m0/s1 |
| InChI Key | IFVZXHLMGGKUOX-APYVQCPJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H35N3O6 |
| Molecular Weight | 509.60 g/mol |
| Exact Mass | 509.25258584 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 2.81 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| N-OXIDE PARAHERQUAMIDE |
| CHEMBL2252928 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5614 | 56.14% |
| Caco-2 | - | 0.7437 | 74.37% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.3725 | 37.25% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.8494 | 84.94% |
| OATP1B3 inhibitior | + | 0.9286 | 92.86% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9427 | 94.27% |
| P-glycoprotein inhibitior | + | 0.6598 | 65.98% |
| P-glycoprotein substrate | + | 0.6802 | 68.02% |
| CYP3A4 substrate | + | 0.7163 | 71.63% |
| CYP2C9 substrate | - | 0.7974 | 79.74% |
| CYP2D6 substrate | - | 0.8314 | 83.14% |
| CYP3A4 inhibition | - | 0.7253 | 72.53% |
| CYP2C9 inhibition | - | 0.7320 | 73.20% |
| CYP2C19 inhibition | - | 0.7023 | 70.23% |
| CYP2D6 inhibition | - | 0.8416 | 84.16% |
| CYP1A2 inhibition | - | 0.8779 | 87.79% |
| CYP2C8 inhibition | + | 0.6026 | 60.26% |
| CYP inhibitory promiscuity | - | 0.9631 | 96.31% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.4921 | 49.21% |
| Eye corrosion | - | 0.9816 | 98.16% |
| Eye irritation | - | 0.9304 | 93.04% |
| Skin irritation | - | 0.7581 | 75.81% |
| Skin corrosion | - | 0.9194 | 91.94% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8267 | 82.67% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5580 | 55.80% |
| skin sensitisation | - | 0.8266 | 82.66% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7789 | 77.89% |
| Acute Oral Toxicity (c) | III | 0.6035 | 60.35% |
| Estrogen receptor binding | + | 0.7740 | 77.40% |
| Androgen receptor binding | + | 0.7683 | 76.83% |
| Thyroid receptor binding | + | 0.6843 | 68.43% |
| Glucocorticoid receptor binding | + | 0.7337 | 73.37% |
| Aromatase binding | + | 0.7969 | 79.69% |
| PPAR gamma | + | 0.6345 | 63.45% |
| Honey bee toxicity | - | 0.8107 | 81.07% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9511 | 95.11% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.45% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 97.04% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.34% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.79% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.57% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.47% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.94% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.13% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.04% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.47% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.70% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.15% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.11% | 93.99% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.99% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.87% | 97.28% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.03% | 92.88% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.98% | 94.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.35% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.11% | 97.25% |
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 | 76315504 |
| LOTUS | LTS0195237 |
| wikiData | Q75064075 |