16-Benzyl-13-butan-2-yl-8,14,24-trihydroxy-3-(2-hydroxypropan-2-yl)-4,20-dimethyl-1,4,10,11,14,17,20,26-octazatricyclo[20.4.0.06,11]hexacosane-2,5,12,15,18,21-hexone
| Internal ID | 0437322b-96eb-4f78-8757-2a526bc2a337 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 16-benzyl-13-butan-2-yl-8,14,24-trihydroxy-3-(2-hydroxypropan-2-yl)-4,20-dimethyl-1,4,10,11,14,17,20,26-octazatricyclo[20.4.0.06,11]hexacosane-2,5,12,15,18,21-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H52N8O10/c1-7-19(2)27-32(49)40-25(15-22(44)16-35-40)31(48)39(6)28(34(3,4)51)33(50)41-24(14-21(43)17-36-41)30(47)38(5)18-26(45)37-23(29(46)42(27)52)13-20-11-9-8-10-12-20/h8-12,19,21-25,27-28,35-36,43-44,51-52H,7,13-18H2,1-6H3,(H,37,45) |
| InChI Key | GJHMEYBMGBMNBX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H52N8O10 |
| Molecular Weight | 732.80 g/mol |
| Exact Mass | 732.38063989 g/mol |
| Topological Polar Surface Area (TPSA) | 236.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -2.65 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 16-Benzyl-13-butan-2-yl-8,14,24-trihydroxy-3-(2-hydroxypropan-2-yl)-4,20-dimethyl-1,4,10,11,14,17,20,26-octazatricyclo[20.4.0.06,11]hexacosane-2,5,12,15,18,21-hexone](https://plantaedb.com/storage/docs/compounds/2023/11/c3dddbe0-84eb-11ee-a16f-e53a49bb1f33.jpg "2D Structure of 16-Benzyl-13-butan-2-yl-8,14,24-trihydroxy-3-(2-hydroxypropan-2-yl)-4,20-dimethyl-1,4,10,11,14,17,20,26-octazatricyclo[20.4.0.06,11]hexacosane-2,5,12,15,18,21-hexone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5683 | 56.83% |
| Caco-2 | - | 0.8461 | 84.61% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4728 | 47.28% |
| OATP2B1 inhibitior | + | 0.5607 | 56.07% |
| OATP1B1 inhibitior | + | 0.8478 | 84.78% |
| OATP1B3 inhibitior | + | 0.9264 | 92.64% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8762 | 87.62% |
| P-glycoprotein inhibitior | + | 0.7356 | 73.56% |
| P-glycoprotein substrate | + | 0.7391 | 73.91% |
| CYP3A4 substrate | + | 0.6762 | 67.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7742 | 77.42% |
| CYP3A4 inhibition | - | 0.7798 | 77.98% |
| CYP2C9 inhibition | - | 0.7741 | 77.41% |
| CYP2C19 inhibition | - | 0.7430 | 74.30% |
| CYP2D6 inhibition | - | 0.8661 | 86.61% |
| CYP1A2 inhibition | - | 0.8315 | 83.15% |
| CYP2C8 inhibition | + | 0.5281 | 52.81% |
| CYP inhibitory promiscuity | - | 0.9927 | 99.27% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5052 | 50.52% |
| Eye corrosion | - | 0.9813 | 98.13% |
| Eye irritation | - | 0.9207 | 92.07% |
| Skin irritation | - | 0.7705 | 77.05% |
| Skin corrosion | - | 0.9227 | 92.27% |
| Ames mutagenesis | - | 0.5254 | 52.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4004 | 40.04% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8329 | 83.29% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8596 | 85.96% |
| Acute Oral Toxicity (c) | III | 0.6017 | 60.17% |
| Estrogen receptor binding | + | 0.7848 | 78.48% |
| Androgen receptor binding | + | 0.7122 | 71.22% |
| Thyroid receptor binding | + | 0.5897 | 58.97% |
| Glucocorticoid receptor binding | + | 0.7120 | 71.20% |
| Aromatase binding | + | 0.5964 | 59.64% |
| PPAR gamma | + | 0.7490 | 74.90% |
| Honey bee toxicity | - | 0.7287 | 72.87% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.5993 | 59.93% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.75% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.03% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.59% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.39% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.72% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.35% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.52% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.30% | 93.99% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.87% | 97.64% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.63% | 94.73% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.54% | 93.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.48% | 90.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.91% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.42% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.48% | 94.45% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 80.19% | 95.48% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162938965 |
| LOTUS | LTS0153959 |
| wikiData | Q104167221 |