N,N-Dimethylconanin-5-en-3alpha-amine
| Internal ID | 4ad9e8f2-5b99-45c7-b439-01bd574fec64 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Conanine-type alkaloids |
| IUPAC Name | (1R,2S,5S,6S,9R,12S,13R,16R)-N,N,6,7,13-pentamethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine |
| SMILES (Canonical) | CC1C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)N(C)C)C)CN1C |
| SMILES (Isomeric) | C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@H](C5)N(C)C)C)CN1C |
| InChI | InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18+,19+,20+,21-,22-,23-,24-/m0/s1 |
| InChI Key | GPLGAQQQNWMVMM-JLGZHIAASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H40N2 |
| Molecular Weight | 356.60 g/mol |
| Exact Mass | 356.319149284 g/mol |
| Topological Polar Surface Area (TPSA) | 6.50 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.81 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 14152-37-5 |
| N,N-Dimethylconanin-5-en-3alpha-amine |
| (1R,2S,5S,6S,9R,12S,13R,16R)-N,N,6,7,13-pentamethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9581 | 95.81% |
| Caco-2 | + | 0.6627 | 66.27% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4159 | 41.59% |
| OATP2B1 inhibitior | - | 0.8635 | 86.35% |
| OATP1B1 inhibitior | + | 0.9413 | 94.13% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.6911 | 69.11% |
| P-glycoprotein inhibitior | - | 0.6365 | 63.65% |
| P-glycoprotein substrate | - | 0.5164 | 51.64% |
| CYP3A4 substrate | + | 0.7065 | 70.65% |
| CYP2C9 substrate | - | 0.7865 | 78.65% |
| CYP2D6 substrate | + | 0.5747 | 57.47% |
| CYP3A4 inhibition | - | 0.8613 | 86.13% |
| CYP2C9 inhibition | - | 0.9071 | 90.71% |
| CYP2C19 inhibition | - | 0.9025 | 90.25% |
| CYP2D6 inhibition | - | 0.9231 | 92.31% |
| CYP1A2 inhibition | - | 0.9045 | 90.45% |
| CYP2C8 inhibition | - | 0.6775 | 67.75% |
| CYP inhibitory promiscuity | - | 0.6006 | 60.06% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5984 | 59.84% |
| Eye corrosion | - | 0.9637 | 96.37% |
| Eye irritation | - | 0.9839 | 98.39% |
| Skin irritation | - | 0.7019 | 70.19% |
| Skin corrosion | - | 0.6910 | 69.10% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4089 | 40.89% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.7194 | 71.94% |
| skin sensitisation | - | 0.7911 | 79.11% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7605 | 76.05% |
| Acute Oral Toxicity (c) | III | 0.6738 | 67.38% |
| Estrogen receptor binding | + | 0.8757 | 87.57% |
| Androgen receptor binding | + | 0.7488 | 74.88% |
| Thyroid receptor binding | - | 0.7865 | 78.65% |
| Glucocorticoid receptor binding | + | 0.6905 | 69.05% |
| Aromatase binding | - | 0.5633 | 56.33% |
| PPAR gamma | - | 0.5812 | 58.12% |
| Honey bee toxicity | - | 0.7563 | 75.63% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9843 | 98.43% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1867 | P08913 | Alpha-2a adrenergic receptor |
660.69 nM |
Ki |
via Super-PRED
|
| CHEMBL1916 | P18825 | Alpha-2c adrenergic receptor |
10.47 nM |
Ki |
via Super-PRED
|
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor |
3.467 nM |
Ki |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.37% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 91.75% | 93.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.55% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.21% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.14% | 95.56% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.11% | 97.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.00% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.99% | 93.40% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.30% | 97.14% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 86.94% | 90.71% |
| CHEMBL238 | Q01959 | Dopamine transporter | 86.12% | 95.88% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.33% | 93.99% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.96% | 95.93% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.67% | 83.82% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 82.47% | 96.76% |
| CHEMBL228 | P31645 | Serotonin transporter | 81.89% | 95.51% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.77% | 95.89% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 80.59% | 94.50% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.07% | 98.46% |
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