(4S)-10-Nor-calamenen-10-one
| Internal ID | 1af10f7b-3b94-4e27-9104-eb35ef1ddde9 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | (4S)-6-methyl-4-propan-2-yl-3,4-dihydro-2H-naphthalen-1-one |
| SMILES (Canonical) | CC1=CC2=C(C=C1)C(=O)CCC2C(C)C |
| SMILES (Isomeric) | CC1=CC2=C(C=C1)C(=O)CC[C@H]2C(C)C |
| InChI | InChI=1S/C14H18O/c1-9(2)11-6-7-14(15)12-5-4-10(3)8-13(11)12/h4-5,8-9,11H,6-7H2,1-3H3/t11-/m0/s1 |
| InChI Key | KIZXBPVAPQXAMH-NSHDSACASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H18O |
| Molecular Weight | 202.29 g/mol |
| Exact Mass | 202.135765193 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.71 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| (4S)-10-NOR-CALAMENEN-10-ONE |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9080 | 90.80% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6223 | 62.23% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.9501 | 95.01% |
| OATP1B3 inhibitior | + | 0.9735 | 97.35% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8052 | 80.52% |
| P-glycoprotein inhibitior | - | 0.9774 | 97.74% |
| P-glycoprotein substrate | - | 0.8022 | 80.22% |
| CYP3A4 substrate | - | 0.5582 | 55.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7801 | 78.01% |
| CYP3A4 inhibition | - | 0.9393 | 93.93% |
| CYP2C9 inhibition | - | 0.7116 | 71.16% |
| CYP2C19 inhibition | - | 0.7052 | 70.52% |
| CYP2D6 inhibition | - | 0.9201 | 92.01% |
| CYP1A2 inhibition | + | 0.7857 | 78.57% |
| CYP2C8 inhibition | - | 0.9486 | 94.86% |
| CYP inhibitory promiscuity | - | 0.8094 | 80.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8710 | 87.10% |
| Carcinogenicity (trinary) | Non-required | 0.5602 | 56.02% |
| Eye corrosion | - | 0.8851 | 88.51% |
| Eye irritation | - | 0.6497 | 64.97% |
| Skin irritation | + | 0.5699 | 56.99% |
| Skin corrosion | - | 0.8663 | 86.63% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6538 | 65.38% |
| Micronuclear | - | 0.9282 | 92.82% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | + | 0.7760 | 77.60% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.5788 | 57.88% |
| Acute Oral Toxicity (c) | III | 0.7982 | 79.82% |
| Estrogen receptor binding | - | 0.8442 | 84.42% |
| Androgen receptor binding | - | 0.6469 | 64.69% |
| Thyroid receptor binding | - | 0.6855 | 68.55% |
| Glucocorticoid receptor binding | - | 0.7218 | 72.18% |
| Aromatase binding | - | 0.8481 | 84.81% |
| PPAR gamma | - | 0.8149 | 81.49% |
| Honey bee toxicity | - | 0.9465 | 94.65% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8477 | 84.77% |
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 | 98.57% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.85% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.79% | 90.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.57% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.23% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.01% | 91.49% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.34% | 93.03% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.91% | 93.18% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 86.84% | 90.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.46% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.07% | 96.38% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.80% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.63% | 97.25% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 84.94% | 99.29% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.74% | 100.00% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 83.69% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.32% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.44% | 93.04% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.37% | 85.14% |
| CHEMBL260 | Q16539 | MAP kinase p38 alpha | 80.25% | 97.78% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.04% | 91.11% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.04% | 90.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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