Smenospongimine
| Internal ID | c9362142-3969-42db-8de8-fe18816c2761 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > O-benzoquinones |
| 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-(methylamino)cyclohexa-3,5-diene-1,2-dione |
| SMILES (Canonical) | CC1CCC2(C(C1(C)CC3=C(C(=CC(=O)C3=O)NC)O)CCCC2=C)C |
| SMILES (Isomeric) | C[C@H]1CC[C@]2([C@H]([C@]1(C)CC3=C(C(=CC(=O)C3=O)NC)O)CCCC2=C)C |
| InChI | InChI=1S/C22H31NO3/c1-13-7-6-8-18-21(13,3)10-9-14(2)22(18,4)12-15-19(25)16(23-5)11-17(24)20(15)26/h11,14,18,23,25H,1,6-10,12H2,2-5H3/t14-,18+,21+,22+/m0/s1 |
| InChI Key | XOGVJROLMJBXQL-YVUMSICPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H31NO3 |
| Molecular Weight | 357.50 g/mol |
| Exact Mass | 357.23039385 g/mol |
| Topological Polar Surface Area (TPSA) | 66.40 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.24 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| CHEMBL4091519 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9508 | 95.08% |
| Caco-2 | + | 0.6885 | 68.85% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6521 | 65.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8155 | 81.55% |
| OATP1B3 inhibitior | + | 0.9237 | 92.37% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5668 | 56.68% |
| P-glycoprotein inhibitior | - | 0.6557 | 65.57% |
| P-glycoprotein substrate | - | 0.7489 | 74.89% |
| CYP3A4 substrate | + | 0.6450 | 64.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8464 | 84.64% |
| CYP3A4 inhibition | - | 0.7877 | 78.77% |
| CYP2C9 inhibition | - | 0.7302 | 73.02% |
| CYP2C19 inhibition | - | 0.6802 | 68.02% |
| CYP2D6 inhibition | - | 0.8949 | 89.49% |
| CYP1A2 inhibition | - | 0.7004 | 70.04% |
| CYP2C8 inhibition | - | 0.7345 | 73.45% |
| CYP inhibitory promiscuity | - | 0.6679 | 66.79% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9120 | 91.20% |
| Carcinogenicity (trinary) | Non-required | 0.5927 | 59.27% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9163 | 91.63% |
| Skin irritation | - | 0.7038 | 70.38% |
| Skin corrosion | - | 0.9255 | 92.55% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7529 | 75.29% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5640 | 56.40% |
| skin sensitisation | - | 0.7986 | 79.86% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.5928 | 59.28% |
| Acute Oral Toxicity (c) | III | 0.5711 | 57.11% |
| Estrogen receptor binding | + | 0.6033 | 60.33% |
| Androgen receptor binding | + | 0.6541 | 65.41% |
| Thyroid receptor binding | + | 0.6978 | 69.78% |
| Glucocorticoid receptor binding | + | 0.8153 | 81.53% |
| Aromatase binding | + | 0.7335 | 73.35% |
| PPAR gamma | + | 0.7229 | 72.29% |
| Honey bee toxicity | - | 0.8235 | 82.35% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9911 | 99.11% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.41% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.54% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.76% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.59% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.34% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.09% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.16% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.59% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.92% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.41% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.01% | 95.50% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.99% | 97.50% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 80.69% | 95.52% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132578684 |
| LOTUS | LTS0152205 |
| wikiData | Q77281377 |