Smenospongidine
| Internal ID | 9f73a803-3911-4c4f-bfb9-437299d942df |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenethylamines |
| IUPAC Name | 3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-hydroxy-5-(2-phenylethylamino)cyclohexa-3,5-diene-1,2-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H37NO3/c1-19-9-8-12-25-28(19,3)15-13-20(2)29(25,4)18-22-26(32)23(17-24(31)27(22)33)30-16-14-21-10-6-5-7-11-21/h5-7,10-11,17,20,25,30,32H,1,8-9,12-16,18H2,2-4H3/t20-,25+,28+,29+/m0/s1 |
| InChI Key | OIQROOMINSFFMF-JEDUBMGFSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C29H37NO3 |
| Molecular Weight | 447.60 g/mol |
| Exact Mass | 447.27734404 g/mol |
| Topological Polar Surface Area (TPSA) | 66.40 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.86 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| CHEMBL4081237 |
| SCHEMBL20969142 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9640 | 96.40% |
| Caco-2 | - | 0.7291 | 72.91% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6134 | 61.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8160 | 81.60% |
| OATP1B3 inhibitior | + | 0.9306 | 93.06% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8355 | 83.55% |
| BSEP inhibitior | + | 0.9191 | 91.91% |
| P-glycoprotein inhibitior | + | 0.7202 | 72.02% |
| P-glycoprotein substrate | + | 0.5492 | 54.92% |
| CYP3A4 substrate | + | 0.6877 | 68.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8355 | 83.55% |
| CYP3A4 inhibition | - | 0.8069 | 80.69% |
| CYP2C9 inhibition | - | 0.7830 | 78.30% |
| CYP2C19 inhibition | - | 0.7333 | 73.33% |
| CYP2D6 inhibition | - | 0.8284 | 82.84% |
| CYP1A2 inhibition | - | 0.7181 | 71.81% |
| CYP2C8 inhibition | + | 0.6451 | 64.51% |
| CYP inhibitory promiscuity | - | 0.8095 | 80.95% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6069 | 60.69% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9399 | 93.99% |
| Skin irritation | - | 0.7043 | 70.43% |
| Skin corrosion | - | 0.9267 | 92.67% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7359 | 73.59% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5322 | 53.22% |
| skin sensitisation | - | 0.8043 | 80.43% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6955 | 69.55% |
| Acute Oral Toxicity (c) | III | 0.6262 | 62.62% |
| Estrogen receptor binding | + | 0.6865 | 68.65% |
| Androgen receptor binding | + | 0.7695 | 76.95% |
| Thyroid receptor binding | + | 0.5859 | 58.59% |
| Glucocorticoid receptor binding | + | 0.7626 | 76.26% |
| Aromatase binding | + | 0.6281 | 62.81% |
| PPAR gamma | + | 0.7051 | 70.51% |
| Honey bee toxicity | - | 0.7994 | 79.94% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9924 | 99.24% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.12% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.61% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.85% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.36% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.95% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.84% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.79% | 82.69% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.36% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.03% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.00% | 90.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.65% | 93.99% |
| CHEMBL5028 | O14672 | ADAM10 | 82.50% | 97.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.36% | 97.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.82% | 99.23% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.95% | 96.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.32% | 95.50% |
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 | 14286425 |
| LOTUS | LTS0157300 |
| wikiData | Q104402021 |