16-Butan-2-yl-7-tert-butyl-3-hydroxy-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),25-diene-9,15,18,21,24-pentone
| Internal ID | 05da1c18-8aac-4727-942f-0b41e53ef4a8 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 16-butan-2-yl-7-tert-butyl-3-hydroxy-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),25-diene-9,15,18,21,24-pentone |
| SMILES (Canonical) | CCC(C)C1C(=O)N2CCCC2C(=O)OC(CC(CC(C(C3=NC(CS3)C=C(C(=O)NC(C(=O)N(C(C(=O)N1C)C)C)CC4=CC=C(C=C4)OC)C)C)O)C)C(C)(C)C |
| SMILES (Isomeric) | CCC(C)C1C(=O)N2CCCC2C(=O)OC(CC(CC(C(C3=NC(CS3)C=C(C(=O)NC(C(=O)N(C(C(=O)N1C)C)C)CC4=CC=C(C=C4)OC)C)C)O)C)C(C)(C)C |
| InChI | InChI=1S/C45H69N5O8S/c1-13-27(3)38-43(55)50-20-14-15-35(50)44(56)58-37(45(7,8)9)22-26(2)21-36(51)29(5)40-46-32(25-59-40)23-28(4)39(52)47-34(24-31-16-18-33(57-12)19-17-31)42(54)48(10)30(6)41(53)49(38)11/h16-19,23,26-27,29-30,32,34-38,51H,13-15,20-22,24-25H2,1-12H3,(H,47,52) |
| InChI Key | KXUJXPZXILTXDA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H69N5O8S |
| Molecular Weight | 840.10 g/mol |
| Exact Mass | 839.48668535 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 5.28 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 16-Butan-2-yl-7-tert-butyl-3-hydroxy-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),25-diene-9,15,18,21,24-pentone](https://plantaedb.com/storage/docs/compounds/2023/11/92768050-8604-11ee-898a-fd942dfa4b1d.jpg "2D Structure of 16-Butan-2-yl-7-tert-butyl-3-hydroxy-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),25-diene-9,15,18,21,24-pentone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5485 | 54.85% |
| Caco-2 | - | 0.8463 | 84.63% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.4266 | 42.66% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.8296 | 82.96% |
| OATP1B3 inhibitior | + | 0.9310 | 93.10% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9509 | 95.09% |
| P-glycoprotein inhibitior | + | 0.7770 | 77.70% |
| P-glycoprotein substrate | + | 0.8461 | 84.61% |
| CYP3A4 substrate | + | 0.7359 | 73.59% |
| CYP2C9 substrate | - | 0.7983 | 79.83% |
| CYP2D6 substrate | - | 0.8632 | 86.32% |
| CYP3A4 inhibition | + | 0.5935 | 59.35% |
| CYP2C9 inhibition | - | 0.6802 | 68.02% |
| CYP2C19 inhibition | - | 0.5456 | 54.56% |
| CYP2D6 inhibition | - | 0.8785 | 87.85% |
| CYP1A2 inhibition | - | 0.7973 | 79.73% |
| CYP2C8 inhibition | + | 0.7004 | 70.04% |
| CYP inhibitory promiscuity | - | 0.6897 | 68.97% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5633 | 56.33% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.9143 | 91.43% |
| Skin irritation | - | 0.7507 | 75.07% |
| Skin corrosion | - | 0.9077 | 90.77% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3882 | 38.82% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5949 | 59.49% |
| skin sensitisation | - | 0.8088 | 80.88% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8743 | 87.43% |
| Acute Oral Toxicity (c) | III | 0.6036 | 60.36% |
| Estrogen receptor binding | + | 0.8320 | 83.20% |
| Androgen receptor binding | + | 0.7387 | 73.87% |
| Thyroid receptor binding | + | 0.6052 | 60.52% |
| Glucocorticoid receptor binding | + | 0.7807 | 78.07% |
| Aromatase binding | + | 0.6707 | 67.07% |
| PPAR gamma | + | 0.8159 | 81.59% |
| Honey bee toxicity | - | 0.6808 | 68.08% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9825 | 98.25% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.30% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.16% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.63% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.00% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.79% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.59% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 96.30% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.48% | 94.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 95.11% | 95.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.22% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.73% | 93.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 92.69% | 87.67% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 92.41% | 97.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.89% | 86.33% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 91.69% | 82.38% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.33% | 90.08% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 89.61% | 94.66% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.76% | 100.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 88.50% | 93.65% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.00% | 92.62% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 87.59% | 92.68% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 87.52% | 92.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.41% | 81.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.14% | 94.73% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 87.12% | 95.12% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.22% | 93.40% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.07% | 97.64% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.43% | 96.90% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.13% | 95.50% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.08% | 99.18% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.15% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.55% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.93% | 90.00% |
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 | 74378417 |
| LOTUS | LTS0198977 |
| wikiData | Q104170688 |