CID 24941956
| Internal ID | c50f849b-b4cc-4221-88c0-e57eb8b4464d |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | (1R,3S,4R,9R,10R,12S,13R,14S,17S,19S,21R)-3,6,10,13,14,19-hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.117,21.01,14.03,12.04,9.017,23]heptacos-6-ene-8,11,25-trione |
| SMILES (Canonical) | CC1CC2CN3C(C1)(O2)CCC4(C35CC6(C7CC(=CC(=O)C7C(C(=O)C6C4(CC(=O)O5)C)C)C)C)C |
| SMILES (Isomeric) | C[C@H]1C[C@@H]2CN3[C@](C1)(O2)CC[C@@]4([C@]35C[C@]6([C@@H]7CC(=CC(=O)[C@H]7[C@H](C(=O)[C@@H]6[C@]4(CC(=O)O5)C)C)C)C)C |
| InChI | InChI=1S/C30H41NO5/c1-16-10-20-23(21(32)11-16)18(3)24(34)25-26(20,4)15-30-28(6,27(25,5)13-22(33)36-30)7-8-29-12-17(2)9-19(35-29)14-31(29)30/h11,17-20,23,25H,7-10,12-15H2,1-6H3/t17-,18+,19+,20+,23-,25-,26-,27+,28-,29-,30+/m0/s1 |
| InChI Key | MHFATIOKBJDEOV-HBNWOICASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H41NO5 |
| Molecular Weight | 495.60 g/mol |
| Exact Mass | 495.29847341 g/mol |
| Topological Polar Surface Area (TPSA) | 72.90 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.66 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9479 | 94.79% |
| Caco-2 | - | 0.5893 | 58.93% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5896 | 58.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8217 | 82.17% |
| OATP1B3 inhibitior | + | 0.9384 | 93.84% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9111 | 91.11% |
| P-glycoprotein inhibitior | + | 0.6996 | 69.96% |
| P-glycoprotein substrate | + | 0.6830 | 68.30% |
| CYP3A4 substrate | + | 0.7275 | 72.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8822 | 88.22% |
| CYP3A4 inhibition | - | 0.9625 | 96.25% |
| CYP2C9 inhibition | - | 0.9213 | 92.13% |
| CYP2C19 inhibition | - | 0.8218 | 82.18% |
| CYP2D6 inhibition | - | 0.9532 | 95.32% |
| CYP1A2 inhibition | - | 0.6020 | 60.20% |
| CYP2C8 inhibition | + | 0.4830 | 48.30% |
| CYP inhibitory promiscuity | - | 0.9040 | 90.40% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4706 | 47.06% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9274 | 92.74% |
| Skin irritation | - | 0.7538 | 75.38% |
| Skin corrosion | - | 0.9044 | 90.44% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3630 | 36.30% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6408 | 64.08% |
| skin sensitisation | - | 0.8423 | 84.23% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.8476 | 84.76% |
| Acute Oral Toxicity (c) | III | 0.7113 | 71.13% |
| Estrogen receptor binding | + | 0.7836 | 78.36% |
| Androgen receptor binding | + | 0.7848 | 78.48% |
| Thyroid receptor binding | + | 0.5175 | 51.75% |
| Glucocorticoid receptor binding | + | 0.7621 | 76.21% |
| Aromatase binding | + | 0.7732 | 77.32% |
| PPAR gamma | + | 0.7042 | 70.42% |
| Honey bee toxicity | - | 0.6512 | 65.12% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9428 | 94.28% |
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 |
|---|---|---|---|---|
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 97.45% | 86.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.04% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.18% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.54% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.18% | 96.43% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.78% | 85.14% |
| CHEMBL4072 | P07858 | Cathepsin B | 90.19% | 93.67% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.03% | 93.40% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.64% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.26% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.95% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.85% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.10% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.09% | 100.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 85.90% | 94.78% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.30% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.29% | 93.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.70% | 95.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.17% | 90.17% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 82.79% | 94.50% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.04% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.90% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.54% | 99.23% |
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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| PubChem | 24941956 |
| LOTUS | LTS0248145 |
| wikiData | Q104396145 |