3-hydroxy-N-[24-hydroxy-7,11,17,20-tetramethyl-16-(3-methylbutan-2-yl)-3-(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-10-phenyl-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]pyridine-2-carboxamide
| Internal ID | 95a09f3b-3039-4199-98a4-02f0e6af2eb5 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-hydroxy-N-[24-hydroxy-7,11,17,20-tetramethyl-16-(3-methylbutan-2-yl)-3-(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-10-phenyl-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]pyridine-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H60N8O11/c1-23(2)18-29-41(59)51-21-28(52)19-30(51)42(60)48(7)22-33(55)50(9)36(25(5)24(3)4)40(58)45-20-32(54)49(8)37(27-14-11-10-12-15-27)43(61)62-26(6)34(38(56)46-29)47-39(57)35-31(53)16-13-17-44-35/h10-17,23-26,28-30,34,36-37,52-53H,18-22H2,1-9H3,(H,45,58)(H,46,56)(H,47,57) |
| InChI Key | HFLDSXDXIVWOGR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C43H60N8O11 |
| Molecular Weight | 865.00 g/mol |
| Exact Mass | 864.43815476 g/mol |
| Topological Polar Surface Area (TPSA) | 248.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 0.22 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 3-hydroxy-N-[24-hydroxy-7,11,17,20-tetramethyl-16-(3-methylbutan-2-yl)-3-(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-10-phenyl-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]pyridine-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/unk-dl-xithr1-dl-leu-dl-xihyp-sar-dl-sarunk-gly-dl-nmephg-1.jpg "2D Structure of 3-hydroxy-N-[24-hydroxy-7,11,17,20-tetramethyl-16-(3-methylbutan-2-yl)-3-(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-10-phenyl-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]pyridine-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5000 | 50.00% |
| Caco-2 | - | 0.8639 | 86.39% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4857 | 48.57% |
| OATP2B1 inhibitior | - | 0.7135 | 71.35% |
| OATP1B1 inhibitior | + | 0.8155 | 81.55% |
| OATP1B3 inhibitior | + | 0.9207 | 92.07% |
| MATE1 inhibitior | - | 0.7069 | 70.69% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8267 | 82.67% |
| P-glycoprotein inhibitior | + | 0.7556 | 75.56% |
| P-glycoprotein substrate | + | 0.8980 | 89.80% |
| CYP3A4 substrate | + | 0.7231 | 72.31% |
| CYP2C9 substrate | + | 0.6019 | 60.19% |
| CYP2D6 substrate | - | 0.8615 | 86.15% |
| CYP3A4 inhibition | - | 0.9566 | 95.66% |
| CYP2C9 inhibition | - | 0.8096 | 80.96% |
| CYP2C19 inhibition | - | 0.8130 | 81.30% |
| CYP2D6 inhibition | - | 0.8682 | 86.82% |
| CYP1A2 inhibition | - | 0.9233 | 92.33% |
| CYP2C8 inhibition | + | 0.7498 | 74.98% |
| CYP inhibitory promiscuity | - | 0.9327 | 93.27% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5875 | 58.75% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9125 | 91.25% |
| Skin irritation | - | 0.7896 | 78.96% |
| Skin corrosion | - | 0.9345 | 93.45% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3837 | 38.37% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6211 | 62.11% |
| skin sensitisation | - | 0.8792 | 87.92% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7646 | 76.46% |
| Acute Oral Toxicity (c) | III | 0.5490 | 54.90% |
| Estrogen receptor binding | + | 0.8282 | 82.82% |
| Androgen receptor binding | + | 0.7658 | 76.58% |
| Thyroid receptor binding | + | 0.5846 | 58.46% |
| Glucocorticoid receptor binding | + | 0.7065 | 70.65% |
| Aromatase binding | + | 0.5977 | 59.77% |
| PPAR gamma | + | 0.8062 | 80.62% |
| Honey bee toxicity | - | 0.6581 | 65.81% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8873 | 88.73% |
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 | 99.33% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.78% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.40% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.45% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.40% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.48% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.00% | 95.56% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 88.41% | 95.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.99% | 97.25% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 87.59% | 100.00% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 86.84% | 92.12% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.37% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.41% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.25% | 99.17% |
| CHEMBL3891 | P07384 | Calpain 1 | 84.69% | 93.04% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.95% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.02% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.70% | 90.71% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 82.63% | 85.83% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 82.49% | 96.31% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 81.33% | 91.38% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.72% | 82.38% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.24% | 96.67% |
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 | 85131591 |
| LOTUS | LTS0083550 |
| wikiData | Q105027380 |