Aspochalazine A
| Internal ID | 1e6462b6-e5f6-4293-b2bc-b443b16636cb |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Phenanthridines and derivatives |
| IUPAC Name | (1R,2R,5R,6R,7R,10S,11R,12S,15S,16R)-2,5,16-trihydroxy-5,9,10-trimethyl-12-(2-methylpropyl)-13,19-diazapentacyclo[14.2.1.01,6.07,15.011,15]nonadec-8-ene-14,18-dione |
| SMILES (Canonical) | CC1C2C(NC(=O)C23C(C=C1C)C4C(CCC(C45C(=O)CC3(N5)O)O)(C)O)CC(C)C |
| SMILES (Isomeric) | C[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@H](C=C1C)[C@H]4[C@](CC[C@H]([C@@]45C(=O)C[C@@]3(N5)O)O)(C)O)CC(C)C |
| InChI | InChI=1S/C24H36N2O5/c1-11(2)8-15-18-13(4)12(3)9-14-19-21(5,30)7-6-16(27)24(19)17(28)10-22(31,26-24)23(14,18)20(29)25-15/h9,11,13-16,18-19,26-27,30-31H,6-8,10H2,1-5H3,(H,25,29)/t13-,14-,15+,16-,18+,19+,21-,22-,23-,24-/m1/s1 |
| InChI Key | KIBZWQUXTPVHRM-SEWODSEPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H36N2O5 |
| Molecular Weight | 432.60 g/mol |
| Exact Mass | 432.26242225 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.87 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9251 | 92.51% |
| Caco-2 | - | 0.6503 | 65.03% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7199 | 71.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8706 | 87.06% |
| OATP1B3 inhibitior | + | 0.9323 | 93.23% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7572 | 75.72% |
| BSEP inhibitior | - | 0.6355 | 63.55% |
| P-glycoprotein inhibitior | - | 0.7429 | 74.29% |
| P-glycoprotein substrate | + | 0.5911 | 59.11% |
| CYP3A4 substrate | + | 0.6684 | 66.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8428 | 84.28% |
| CYP3A4 inhibition | - | 0.8867 | 88.67% |
| CYP2C9 inhibition | - | 0.7589 | 75.89% |
| CYP2C19 inhibition | - | 0.7824 | 78.24% |
| CYP2D6 inhibition | - | 0.9349 | 93.49% |
| CYP1A2 inhibition | - | 0.8723 | 87.23% |
| CYP2C8 inhibition | - | 0.6802 | 68.02% |
| CYP inhibitory promiscuity | - | 0.7633 | 76.33% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5742 | 57.42% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9759 | 97.59% |
| Skin irritation | - | 0.7389 | 73.89% |
| Skin corrosion | - | 0.9072 | 90.72% |
| Ames mutagenesis | - | 0.7408 | 74.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7113 | 71.13% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5611 | 56.11% |
| skin sensitisation | - | 0.8304 | 83.04% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8004 | 80.04% |
| Acute Oral Toxicity (c) | III | 0.4683 | 46.83% |
| Estrogen receptor binding | + | 0.6027 | 60.27% |
| Androgen receptor binding | + | 0.7140 | 71.40% |
| Thyroid receptor binding | + | 0.6386 | 63.86% |
| Glucocorticoid receptor binding | + | 0.6271 | 62.71% |
| Aromatase binding | + | 0.6265 | 62.65% |
| PPAR gamma | + | 0.5850 | 58.50% |
| Honey bee toxicity | - | 0.8246 | 82.46% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.8309 | 83.09% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.83% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.64% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.76% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.03% | 97.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 93.92% | 93.67% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.29% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.25% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.58% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.51% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.86% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.53% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.94% | 93.04% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.91% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.65% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.58% | 93.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.51% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.33% | 93.99% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.14% | 86.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.64% | 82.69% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.46% | 90.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.29% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.04% | 93.56% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.05% | 90.24% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.03% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.93% | 94.45% |
| CHEMBL3837 | P07711 | Cathepsin L | 80.20% | 96.61% |
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 | 132571259 |
| LOTUS | LTS0141915 |
| wikiData | Q105141434 |