(14Z,21R,22R,29Z,31S)-18,24-diazapentacyclo[16.14.1.13,22.01,21.02,24]tetratriaconta-3(34),14,27,29-tetraen-31-ol
| Internal ID | 6a6000ce-a65b-432b-8dd6-e3123129f97f |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Naphthyridines |
| IUPAC Name | (14Z,21R,22R,29Z,31S)-18,24-diazapentacyclo[16.14.1.13,22.01,21.02,24]tetratriaconta-3(34),14,27,29-tetraen-31-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H50N2O/c35-29-18-14-10-12-16-21-34-25-28-23-27-17-13-9-7-5-3-1-2-4-6-8-11-15-20-33-22-19-30(28)32(24-29,26-33)31(27)34/h8,10-12,14,18,23,28-31,35H,1-7,9,13,15-17,19-22,24-26H2/b11-8-,12-10?,18-14-/t28-,29+,30+,31?,32?/m0/s1 |
| InChI Key | WBCLIGFNMAKNES-MWEPAUSWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H50N2O |
| Molecular Weight | 478.80 g/mol |
| Exact Mass | 478.392314223 g/mol |
| Topological Polar Surface Area (TPSA) | 26.70 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 6.66 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (14Z,21R,22R,29Z,31S)-18,24-diazapentacyclo[16.14.1.13,22.01,21.02,24]tetratriaconta-3(34),14,27,29-tetraen-31-ol](https://plantaedb.com/storage/docs/compounds/2023/11/efbb1020-875e-11ee-8871-49b8ea32e7d4.jpg "2D Structure of (14Z,21R,22R,29Z,31S)-18,24-diazapentacyclo[16.14.1.13,22.01,21.02,24]tetratriaconta-3(34),14,27,29-tetraen-31-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9739 | 97.39% |
| Caco-2 | - | 0.6197 | 61.97% |
| Blood Brain Barrier | + | 0.8949 | 89.49% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6250 | 62.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8893 | 88.93% |
| OATP1B3 inhibitior | + | 0.9527 | 95.27% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9330 | 93.30% |
| P-glycoprotein inhibitior | + | 0.6504 | 65.04% |
| P-glycoprotein substrate | - | 0.5459 | 54.59% |
| CYP3A4 substrate | + | 0.6583 | 65.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4308 | 43.08% |
| CYP3A4 inhibition | - | 0.8889 | 88.89% |
| CYP2C9 inhibition | - | 0.8790 | 87.90% |
| CYP2C19 inhibition | - | 0.9114 | 91.14% |
| CYP2D6 inhibition | - | 0.6880 | 68.80% |
| CYP1A2 inhibition | - | 0.8073 | 80.73% |
| CYP2C8 inhibition | + | 0.5551 | 55.51% |
| CYP inhibitory promiscuity | - | 0.8878 | 88.78% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5908 | 59.08% |
| Eye corrosion | - | 0.9551 | 95.51% |
| Eye irritation | - | 0.9743 | 97.43% |
| Skin irritation | - | 0.6394 | 63.94% |
| Skin corrosion | - | 0.7828 | 78.28% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7387 | 73.87% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8045 | 80.45% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8655 | 86.55% |
| Acute Oral Toxicity (c) | III | 0.6007 | 60.07% |
| Estrogen receptor binding | + | 0.6979 | 69.79% |
| Androgen receptor binding | + | 0.6221 | 62.21% |
| Thyroid receptor binding | - | 0.5420 | 54.20% |
| Glucocorticoid receptor binding | - | 0.5182 | 51.82% |
| Aromatase binding | - | 0.5752 | 57.52% |
| PPAR gamma | + | 0.5326 | 53.26% |
| Honey bee toxicity | - | 0.7221 | 72.21% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.8757 | 87.57% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.62% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.88% | 96.09% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 93.83% | 94.78% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.93% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.62% | 92.94% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.53% | 94.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.59% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.59% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.43% | 98.95% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 84.15% | 98.46% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.97% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.82% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.47% | 94.45% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.62% | 95.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.99% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.85% | 100.00% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 80.70% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.60% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.46% | 92.62% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.30% | 90.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.25% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163187044 |
| LOTUS | LTS0266920 |
| wikiData | Q105300644 |