(6Z,12S,14S,23Z,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-6,23-dien-18-ol
| Internal ID | 281e2366-c2d6-4c5a-98aa-a127b7004a36 |
| Taxonomy | Organoheterocyclic compounds > Piperidines |
| IUPAC Name | (6Z,12S,14S,23Z,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-6,23-dien-18-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H56N2O/c35-31-19-15-11-7-2-1-6-10-14-18-29-25-33-21-16-12-8-4-3-5-9-13-17-28-23-30(32(29)20-22-33)26-34(24-28)27-31/h1-4,28-32,35H,5-27H2/b2-1-,4-3-/t28-,29?,30+,31?,32-/m0/s1 |
| InChI Key | BYJOBSTZJUHYOY-KHDSYLQQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H56N2O |
| Molecular Weight | 484.80 g/mol |
| Exact Mass | 484.439264414 g/mol |
| Topological Polar Surface Area (TPSA) | 26.70 Ų |
| XlogP | 8.10 |
| Atomic LogP (AlogP) | 7.21 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (6Z,12S,14S,23Z,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-6,23-dien-18-ol](https://plantaedb.com/storage/docs/compounds/2023/11/6z12s14s23z30s-116-diazatetracyclo27311121601430tetratriaconta-623-dien-18-ol.jpg "2D Structure of (6Z,12S,14S,23Z,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-6,23-dien-18-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9683 | 96.83% |
| Caco-2 | - | 0.6137 | 61.37% |
| Blood Brain Barrier | + | 0.7951 | 79.51% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6147 | 61.47% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.9356 | 93.56% |
| OATP1B3 inhibitior | + | 0.9496 | 94.96% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8489 | 84.89% |
| P-glycoprotein inhibitior | - | 0.5930 | 59.30% |
| P-glycoprotein substrate | - | 0.8116 | 81.16% |
| CYP3A4 substrate | + | 0.6032 | 60.32% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4923 | 49.23% |
| CYP3A4 inhibition | - | 0.9762 | 97.62% |
| CYP2C9 inhibition | - | 0.9408 | 94.08% |
| CYP2C19 inhibition | - | 0.9448 | 94.48% |
| CYP2D6 inhibition | - | 0.6405 | 64.05% |
| CYP1A2 inhibition | - | 0.9131 | 91.31% |
| CYP2C8 inhibition | - | 0.8164 | 81.64% |
| CYP inhibitory promiscuity | - | 0.9815 | 98.15% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6604 | 66.04% |
| Eye corrosion | - | 0.7498 | 74.98% |
| Eye irritation | - | 0.8169 | 81.69% |
| Skin irritation | + | 0.6479 | 64.79% |
| Skin corrosion | + | 0.8282 | 82.82% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7880 | 78.80% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8551 | 85.51% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8520 | 85.20% |
| Acute Oral Toxicity (c) | III | 0.6478 | 64.78% |
| Estrogen receptor binding | + | 0.7384 | 73.84% |
| Androgen receptor binding | + | 0.5272 | 52.72% |
| Thyroid receptor binding | - | 0.5311 | 53.11% |
| Glucocorticoid receptor binding | - | 0.4833 | 48.33% |
| Aromatase binding | - | 0.5626 | 56.26% |
| PPAR gamma | + | 0.5292 | 52.92% |
| Honey bee toxicity | - | 0.8091 | 80.91% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.9614 | 96.14% |
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 | 96.20% | 96.09% |
| CHEMBL238 | Q01959 | Dopamine transporter | 95.86% | 95.88% |
| CHEMBL4235 | P28845 | 11-beta-hydroxysteroid dehydrogenase 1 | 93.30% | 97.98% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 92.27% | 94.78% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.01% | 97.25% |
| CHEMBL3023 | Q9NRA0 | Sphingosine kinase 2 | 89.39% | 95.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.17% | 95.89% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 88.54% | 96.25% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.94% | 99.18% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.91% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.67% | 98.95% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 84.41% | 96.25% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 84.22% | 98.46% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 83.82% | 98.77% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.63% | 92.94% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 83.13% | 96.03% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.48% | 95.58% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.30% | 90.08% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 82.06% | 88.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101489707 |
| LOTUS | LTS0182011 |
| wikiData | Q104949420 |