Megastachine
| Internal ID | 76f04a29-4317-40f1-a648-3054106c1509 |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | (1R,4R,6R,7R,10R,11S,12R)-10-[(1R)-1-hydroxyethyl]-4-methyl-8-oxa-16-azapentacyclo[10.7.0.01,6.02,16.07,11]nonadec-2-en-9-one |
| SMILES (Canonical) | CC1CC2C3C(C4C25CCCN(C5=C1)CCC4)C(C(=O)O3)C(C)O |
| SMILES (Isomeric) | C[C@@H]1C[C@H]2[C@H]3[C@@H]([C@@H]4[C@]25CCCN(C5=C1)CCC4)[C@@H](C(=O)O3)[C@@H](C)O |
| InChI | InChI=1S/C20H29NO3/c1-11-9-14-18-17(16(12(2)22)19(23)24-18)13-5-3-7-21-8-4-6-20(13,14)15(21)10-11/h10-14,16-18,22H,3-9H2,1-2H3/t11-,12-,13-,14+,16+,17+,18+,20-/m1/s1 |
| InChI Key | PONWUQDRLFXKSM-GSNPUYSQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H29NO3 |
| Molecular Weight | 331.40 g/mol |
| Exact Mass | 331.21474379 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.57 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 72049-07-1 |
| (1R,4R,6R,7R,10R,11S,12R)-10-[(1R)-1-hydroxyethyl]-4-methyl-8-oxa-16-azapentacyclo[10.7.0.01,6.02,16.07,11]nonadec-2-en-9-one |
| C09888 |
| CHEBI:6721 |
| DTXSID40331845 |
| Q27107310 |
| (6R,7aR,7bR,10R,10aS,10bR,10cR)-10-[(1R)-1-Hydroxyethyl]-6-methyl-1,2,3,6,7,7a,7b,10,10a,10b-decahydro-9H-4,10c-propanofuro[3',2':2,3]indeno[7,1-bc]azepin-9-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9687 | 96.87% |
| Caco-2 | + | 0.7307 | 73.07% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5851 | 58.51% |
| OATP2B1 inhibitior | - | 0.8621 | 86.21% |
| OATP1B1 inhibitior | + | 0.9030 | 90.30% |
| OATP1B3 inhibitior | + | 0.9516 | 95.16% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.6959 | 69.59% |
| P-glycoprotein inhibitior | - | 0.8647 | 86.47% |
| P-glycoprotein substrate | + | 0.5416 | 54.16% |
| CYP3A4 substrate | + | 0.6286 | 62.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6886 | 68.86% |
| CYP3A4 inhibition | - | 0.8057 | 80.57% |
| CYP2C9 inhibition | - | 0.9310 | 93.10% |
| CYP2C19 inhibition | - | 0.8800 | 88.00% |
| CYP2D6 inhibition | - | 0.8291 | 82.91% |
| CYP1A2 inhibition | - | 0.7262 | 72.62% |
| CYP2C8 inhibition | - | 0.8894 | 88.94% |
| CYP inhibitory promiscuity | - | 0.9165 | 91.65% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4774 | 47.74% |
| Eye corrosion | - | 0.9813 | 98.13% |
| Eye irritation | - | 0.9873 | 98.73% |
| Skin irritation | - | 0.7475 | 74.75% |
| Skin corrosion | - | 0.9103 | 91.03% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4943 | 49.43% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8008 | 80.08% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8784 | 87.84% |
| Acute Oral Toxicity (c) | III | 0.5922 | 59.22% |
| Estrogen receptor binding | + | 0.6368 | 63.68% |
| Androgen receptor binding | + | 0.6170 | 61.70% |
| Thyroid receptor binding | + | 0.6800 | 68.00% |
| Glucocorticoid receptor binding | + | 0.6616 | 66.16% |
| Aromatase binding | - | 0.7028 | 70.28% |
| PPAR gamma | - | 0.6101 | 61.01% |
| Honey bee toxicity | - | 0.8467 | 84.67% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.8641 | 86.41% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.38% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.76% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.75% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.84% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.39% | 91.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 90.84% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.25% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.88% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.76% | 90.71% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 87.38% | 99.29% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 86.91% | 90.24% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.87% | 97.14% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 86.65% | 91.76% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.60% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.96% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.79% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.42% | 99.23% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.92% | 99.18% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.91% | 98.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.63% | 89.00% |
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 | 442490 |
| LOTUS | LTS0220885 |
| wikiData | Q27107310 |