[8,19-Bis(4,4-dibromobutyl)-10,13,21,24,26-pentahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] carbamate
| Internal ID | fbf46883-3cc2-4dea-b21c-f00b0f77492b |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids |
| IUPAC Name | [8,19-bis(4,4-dibromobutyl)-10,13,21,24,26-pentahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] carbamate |
| SMILES (Canonical) | CC1CCCCC(C2=C(C=C(C=C2O)C(C(CCCCC(C3=C(C=C(C1O)C=C3O)O)CCCC(Br)Br)C)OC(=O)N)O)CCCC(Br)Br |
| SMILES (Isomeric) | CC1CCCCC(C2=C(C=C(C=C2O)C(C(CCCCC(C3=C(C=C(C1O)C=C3O)O)CCCC(Br)Br)C)OC(=O)N)O)CCCC(Br)Br |
| InChI | InChI=1S/C37H53Br4NO7/c1-21-9-3-5-11-24(14-8-16-32(40)41)34-29(45)19-26(20-30(34)46)36(49-37(42)48)22(2)10-4-6-12-23(13-7-15-31(38)39)33-27(43)17-25(35(21)47)18-28(33)44/h17-24,31-32,35-36,43-47H,3-16H2,1-2H3,(H2,42,48) |
| InChI Key | IUDYVLGONCYFPN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H53Br4NO7 |
| Molecular Weight | 943.40 g/mol |
| Exact Mass | 943.05145 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 11.80 |
| Atomic LogP (AlogP) | 11.53 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [8,19-Bis(4,4-dibromobutyl)-10,13,21,24,26-pentahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] carbamate](https://plantaedb.com/storage/docs/compounds/2023/11/a9d6eac0-8093-11ee-a82b-c7144bd4cc79.jpg "2D Structure of [8,19-Bis(4,4-dibromobutyl)-10,13,21,24,26-pentahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] carbamate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9764 | 97.64% |
| Caco-2 | - | 0.8543 | 85.43% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6346 | 63.46% |
| OATP2B1 inhibitior | - | 0.7214 | 72.14% |
| OATP1B1 inhibitior | + | 0.9124 | 91.24% |
| OATP1B3 inhibitior | + | 0.9238 | 92.38% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8072 | 80.72% |
| BSEP inhibitior | + | 0.7347 | 73.47% |
| P-glycoprotein inhibitior | + | 0.6819 | 68.19% |
| P-glycoprotein substrate | - | 0.5094 | 50.94% |
| CYP3A4 substrate | + | 0.6234 | 62.34% |
| CYP2C9 substrate | + | 0.5954 | 59.54% |
| CYP2D6 substrate | - | 0.7204 | 72.04% |
| CYP3A4 inhibition | - | 0.6056 | 60.56% |
| CYP2C9 inhibition | - | 0.6800 | 68.00% |
| CYP2C19 inhibition | - | 0.5606 | 56.06% |
| CYP2D6 inhibition | - | 0.8069 | 80.69% |
| CYP1A2 inhibition | + | 0.5285 | 52.85% |
| CYP2C8 inhibition | + | 0.4510 | 45.10% |
| CYP inhibitory promiscuity | + | 0.5473 | 54.73% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8094 | 80.94% |
| Carcinogenicity (trinary) | Non-required | 0.5488 | 54.88% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9161 | 91.61% |
| Skin irritation | - | 0.7892 | 78.92% |
| Skin corrosion | - | 0.9273 | 92.73% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7231 | 72.31% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.6037 | 60.37% |
| skin sensitisation | - | 0.8550 | 85.50% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.9334 | 93.34% |
| Acute Oral Toxicity (c) | III | 0.5909 | 59.09% |
| Estrogen receptor binding | + | 0.7235 | 72.35% |
| Androgen receptor binding | + | 0.7891 | 78.91% |
| Thyroid receptor binding | - | 0.5341 | 53.41% |
| Glucocorticoid receptor binding | + | 0.6592 | 65.92% |
| Aromatase binding | + | 0.5513 | 55.13% |
| PPAR gamma | + | 0.5871 | 58.71% |
| Honey bee toxicity | - | 0.8783 | 87.83% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.08% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.75% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.52% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.63% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.49% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.01% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.87% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.75% | 99.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.38% | 96.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.56% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.45% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.40% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.35% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.17% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.72% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.02% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.62% | 98.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.99% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.64% | 95.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.34% | 93.03% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.15% | 96.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.04% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162815465 |
| LOTUS | LTS0132174 |
| wikiData | Q105120508 |