Connessine
| Internal ID | 879406b7-0b1d-48b1-b5d1-136eb694fe04 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Conanine-type alkaloids |
| IUPAC Name | N,N,6,7,13-pentamethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine;hydrochloride |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H40N2.ClH/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;1H |
| InChI Key | PRVWZKPLARREKH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H41ClN2 |
| Molecular Weight | 393.00 g/mol |
| Exact Mass | 392.2958270 g/mol |
| Topological Polar Surface Area (TPSA) | 6.50 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 5.23 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| NSC17100 |
| NSC32989 |
| 7511-85-5 |
| SCHEMBL30999998 |
| PRVWZKPLARREKH-UHFFFAOYSA-N |
| NSC-17100 |
| NSC-32989 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9732 | 97.32% |
| Caco-2 | + | 0.6627 | 66.27% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4539 | 45.39% |
| OATP2B1 inhibitior | - | 0.8635 | 86.35% |
| OATP1B1 inhibitior | + | 0.9416 | 94.16% |
| OATP1B3 inhibitior | + | 0.9467 | 94.67% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.6911 | 69.11% |
| P-glycoprotein inhibitior | - | 0.6365 | 63.65% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.7079 | 70.79% |
| CYP2C9 substrate | - | 0.7865 | 78.65% |
| CYP2D6 substrate | + | 0.5747 | 57.47% |
| CYP3A4 inhibition | - | 0.7891 | 78.91% |
| CYP2C9 inhibition | - | 0.8951 | 89.51% |
| CYP2C19 inhibition | - | 0.8116 | 81.16% |
| CYP2D6 inhibition | - | 0.8946 | 89.46% |
| CYP1A2 inhibition | - | 0.8757 | 87.57% |
| CYP2C8 inhibition | - | 0.6532 | 65.32% |
| CYP inhibitory promiscuity | - | 0.5717 | 57.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5953 | 59.53% |
| Eye corrosion | - | 0.9707 | 97.07% |
| Eye irritation | - | 0.9839 | 98.39% |
| Skin irritation | - | 0.7163 | 71.63% |
| Skin corrosion | - | 0.7617 | 76.17% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4089 | 40.89% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.7194 | 71.94% |
| skin sensitisation | - | 0.7814 | 78.14% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7579 | 75.79% |
| Acute Oral Toxicity (c) | III | 0.6444 | 64.44% |
| 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 | - | 0.7500 | 75.00% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9890 | 98.90% |
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 | 98.42% | 96.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.00% | 97.93% |
| CHEMBL4072 | P07858 | Cathepsin B | 91.43% | 93.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.11% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.20% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.52% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.00% | 100.00% |
| CHEMBL238 | Q01959 | Dopamine transporter | 87.44% | 95.88% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.27% | 93.40% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 86.80% | 90.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.23% | 97.14% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 85.83% | 96.76% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.62% | 93.99% |
| CHEMBL228 | P31645 | Serotonin transporter | 83.48% | 95.51% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.26% | 95.93% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 82.39% | 94.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.77% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.30% | 97.09% |
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