3-hydroxysperadine A
| Internal ID | c08cf690-3e7a-4bc3-b113-cbfdb93135c0 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (1S,2S,3S,9R)-5-acetyl-1,4-dihydroxy-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-4,11(18),12,14-tetraene-6,17-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H22N2O5/c1-9(24)13-17(25)16-15-11(20(2,3)23(16)18(13)26)8-10-6-5-7-12-14(10)21(15,28)19(27)22(12)4/h5-7,11,15-16,25,28H,8H2,1-4H3/t11-,15+,16+,21-/m1/s1 |
| InChI Key | NYSVXBBJDRMRRZ-QHKHEEJVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H22N2O5 |
| Molecular Weight | 382.40 g/mol |
| Exact Mass | 382.15287181 g/mol |
| Topological Polar Surface Area (TPSA) | 98.20 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.04 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9366 | 93.66% |
| Caco-2 | + | 0.6480 | 64.80% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6343 | 63.43% |
| OATP2B1 inhibitior | - | 0.8469 | 84.69% |
| OATP1B1 inhibitior | + | 0.8600 | 86.00% |
| OATP1B3 inhibitior | + | 0.9362 | 93.62% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5688 | 56.88% |
| P-glycoprotein inhibitior | - | 0.7111 | 71.11% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6655 | 66.55% |
| CYP2C9 substrate | - | 0.6070 | 60.70% |
| CYP2D6 substrate | - | 0.8845 | 88.45% |
| CYP3A4 inhibition | - | 0.9210 | 92.10% |
| CYP2C9 inhibition | - | 0.6146 | 61.46% |
| CYP2C19 inhibition | - | 0.7864 | 78.64% |
| CYP2D6 inhibition | - | 0.8295 | 82.95% |
| CYP1A2 inhibition | - | 0.6688 | 66.88% |
| CYP2C8 inhibition | - | 0.8106 | 81.06% |
| CYP inhibitory promiscuity | - | 0.6290 | 62.90% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5013 | 50.13% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9330 | 93.30% |
| Skin irritation | - | 0.7855 | 78.55% |
| Skin corrosion | - | 0.9321 | 93.21% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6907 | 69.07% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8654 | 86.54% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.5712 | 57.12% |
| Acute Oral Toxicity (c) | III | 0.4281 | 42.81% |
| Estrogen receptor binding | - | 0.5620 | 56.20% |
| Androgen receptor binding | + | 0.6436 | 64.36% |
| Thyroid receptor binding | - | 0.5163 | 51.63% |
| Glucocorticoid receptor binding | - | 0.5859 | 58.59% |
| Aromatase binding | + | 0.5244 | 52.44% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8370 | 83.70% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9542 | 95.42% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.80% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.75% | 98.95% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 96.93% | 95.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.22% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.64% | 82.69% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.37% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.53% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.70% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.08% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.37% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.77% | 91.19% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.63% | 85.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.22% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.27% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.47% | 91.24% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.66% | 93.99% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684252 |
| LOTUS | LTS0169256 |
| wikiData | Q105187664 |