(1R,2S,5S,6S,9R,12S,13R,16S,20S)-16-(dimethylamino)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-20-ol
| Internal ID | 2d3d4d4a-958d-4f32-ba28-a94224669a0a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Conanine-type alkaloids |
| IUPAC Name | (1R,2S,5S,6S,9R,12S,13R,16S,20S)-16-(dimethylamino)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-20-ol |
| SMILES (Canonical) | CC1C2CCC3C2(CCC4C3C(C=C5C4(CCC(C5)N(C)C)C)O)CN1C |
| SMILES (Isomeric) | C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](C=C5[C@@]4(CC[C@@H](C5)N(C)C)C)O)CN1C |
| InChI | InChI=1S/C24H40N2O/c1-15-18-6-7-20-22-19(9-11-24(18,20)14-26(15)5)23(2)10-8-17(25(3)4)12-16(23)13-21(22)27/h13,15,17-22,27H,6-12,14H2,1-5H3/t15-,17-,18+,19-,20-,21+,22+,23-,24-/m0/s1 |
| InChI Key | LDSAFYKZSKWMNQ-SRLNFEISSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H40N2O |
| Molecular Weight | 372.60 g/mol |
| Exact Mass | 372.314063904 g/mol |
| Topological Polar Surface Area (TPSA) | 26.70 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.78 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,2S,5S,6S,9R,12S,13R,16S,20S)-16-(dimethylamino)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-20-ol](https://plantaedb.com/storage/docs/compounds/2023/07/7-hydroxyconessine.jpg "2D Structure of (1R,2S,5S,6S,9R,12S,13R,16S,20S)-16-(dimethylamino)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-20-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9570 | 95.70% |
| Caco-2 | + | 0.5733 | 57.33% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5157 | 51.57% |
| OATP2B1 inhibitior | - | 0.8645 | 86.45% |
| OATP1B1 inhibitior | + | 0.9096 | 90.96% |
| OATP1B3 inhibitior | + | 0.9478 | 94.78% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.6908 | 69.08% |
| P-glycoprotein inhibitior | - | 0.7168 | 71.68% |
| P-glycoprotein substrate | - | 0.5411 | 54.11% |
| CYP3A4 substrate | + | 0.6989 | 69.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.5696 | 56.96% |
| CYP3A4 inhibition | - | 0.8185 | 81.85% |
| CYP2C9 inhibition | - | 0.8485 | 84.85% |
| CYP2C19 inhibition | - | 0.8814 | 88.14% |
| CYP2D6 inhibition | - | 0.6899 | 68.99% |
| CYP1A2 inhibition | - | 0.7544 | 75.44% |
| CYP2C8 inhibition | - | 0.7924 | 79.24% |
| CYP inhibitory promiscuity | - | 0.7113 | 71.13% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5663 | 56.63% |
| Eye corrosion | - | 0.9798 | 97.98% |
| Eye irritation | - | 0.9811 | 98.11% |
| Skin irritation | - | 0.7125 | 71.25% |
| Skin corrosion | - | 0.8143 | 81.43% |
| Ames mutagenesis | - | 0.7283 | 72.83% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5654 | 56.54% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5676 | 56.76% |
| skin sensitisation | - | 0.8127 | 81.27% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8155 | 81.55% |
| Acute Oral Toxicity (c) | III | 0.6320 | 63.20% |
| Estrogen receptor binding | + | 0.8400 | 84.00% |
| Androgen receptor binding | + | 0.6825 | 68.25% |
| Thyroid receptor binding | - | 0.6700 | 67.00% |
| Glucocorticoid receptor binding | + | 0.6454 | 64.54% |
| Aromatase binding | - | 0.5545 | 55.45% |
| PPAR gamma | - | 0.6095 | 60.95% |
| Honey bee toxicity | - | 0.7980 | 79.80% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9432 | 94.32% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.54% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.93% | 96.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 93.88% | 97.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.00% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 90.19% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.70% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.35% | 100.00% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 88.05% | 94.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.52% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.35% | 91.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.00% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.96% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.21% | 97.25% |
| CHEMBL238 | Q01959 | Dopamine transporter | 83.07% | 95.88% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.37% | 97.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.41% | 93.04% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.21% | 98.46% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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