6-(1-Hydroxyethyl)-12-(3-hydroxy-2-methylpropyl)-10,13,24,25,29-pentamethyl-15,21-bis(2-methylpropyl)-3,9-di(propan-2-yl)spiro[4,16,22-trioxa-1,7,10,13,19,25-hexazabicyclo[25.3.0]triacontane-18,1'-cyclopropane]-2,5,8,11,14,17,20,23,26-nonone
| Internal ID | 921d89bd-1c5c-4280-a630-4ec37289a2eb |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 6-(1-hydroxyethyl)-12-(3-hydroxy-2-methylpropyl)-10,13,24,25,29-pentamethyl-15,21-bis(2-methylpropyl)-3,9-di(propan-2-yl)spiro[4,16,22-trioxa-1,7,10,13,19,25-hexazabicyclo[25.3.0]triacontane-18,1'-cyclopropane]-2,5,8,11,14,17,20,23,26-nonone |
| SMILES (Canonical) | CC1CC2C(=O)N(C(C(=O)OC(C(=O)NC3(CC3)C(=O)OC(C(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)OC(C(=O)N2C1)C(C)C)C(C)O)C(C)C)C)CC(C)CO)C)CC(C)C)CC(C)C)C)C |
| SMILES (Isomeric) | CC1CC2C(=O)N(C(C(=O)OC(C(=O)NC3(CC3)C(=O)OC(C(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)OC(C(=O)N2C1)C(C)C)C(C)O)C(C)C)C)CC(C)CO)C)CC(C)C)CC(C)C)C)C |
| InChI | InChI=1S/C48H80N6O14/c1-24(2)18-34-39(57)50-48(16-17-48)47(65)67-35(19-25(3)4)43(61)52(14)32(21-29(10)23-55)41(59)53(15)37(26(5)6)40(58)49-36(31(12)56)46(64)68-38(27(7)8)44(62)54-22-28(9)20-33(54)42(60)51(13)30(11)45(63)66-34/h24-38,55-56H,16-23H2,1-15H3,(H,49,58)(H,50,57) |
| InChI Key | ICIFUYNGGQZJIK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H80N6O14 |
| Molecular Weight | 965.20 g/mol |
| Exact Mass | 964.57325125 g/mol |
| Topological Polar Surface Area (TPSA) | 259.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 1.41 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 6-(1-Hydroxyethyl)-12-(3-hydroxy-2-methylpropyl)-10,13,24,25,29-pentamethyl-15,21-bis(2-methylpropyl)-3,9-di(propan-2-yl)spiro[4,16,22-trioxa-1,7,10,13,19,25-hexazabicyclo[25.3.0]triacontane-18,1'-cyclopropane]-2,5,8,11,14,17,20,23,26-nonone](https://plantaedb.com/storage/docs/compounds/2023/11/52f95f20-875c-11ee-ab25-8fa4eb5e90a2.jpg "2D Structure of 6-(1-Hydroxyethyl)-12-(3-hydroxy-2-methylpropyl)-10,13,24,25,29-pentamethyl-15,21-bis(2-methylpropyl)-3,9-di(propan-2-yl)spiro[4,16,22-trioxa-1,7,10,13,19,25-hexazabicyclo[25.3.0]triacontane-18,1'-cyclopropane]-2,5,8,11,14,17,20,23,26-nonone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4750 | 47.50% |
| Caco-2 | - | 0.8554 | 85.54% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.6986 | 69.86% |
| OATP2B1 inhibitior | - | 0.8628 | 86.28% |
| OATP1B1 inhibitior | + | 0.8255 | 82.55% |
| OATP1B3 inhibitior | + | 0.9319 | 93.19% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6769 | 67.69% |
| P-glycoprotein inhibitior | + | 0.7465 | 74.65% |
| P-glycoprotein substrate | + | 0.8313 | 83.13% |
| CYP3A4 substrate | + | 0.7137 | 71.37% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8275 | 82.75% |
| CYP3A4 inhibition | - | 0.8582 | 85.82% |
| CYP2C9 inhibition | - | 0.8693 | 86.93% |
| CYP2C19 inhibition | - | 0.8473 | 84.73% |
| CYP2D6 inhibition | - | 0.9089 | 90.89% |
| CYP1A2 inhibition | - | 0.8871 | 88.71% |
| CYP2C8 inhibition | + | 0.5558 | 55.58% |
| CYP inhibitory promiscuity | - | 0.9914 | 99.14% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5497 | 54.97% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.9034 | 90.34% |
| Skin irritation | - | 0.7585 | 75.85% |
| Skin corrosion | - | 0.9057 | 90.57% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4862 | 48.62% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8606 | 86.06% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6990 | 69.90% |
| Acute Oral Toxicity (c) | III | 0.6120 | 61.20% |
| Estrogen receptor binding | + | 0.7918 | 79.18% |
| Androgen receptor binding | + | 0.7412 | 74.12% |
| Thyroid receptor binding | + | 0.5432 | 54.32% |
| Glucocorticoid receptor binding | + | 0.7034 | 70.34% |
| Aromatase binding | + | 0.6068 | 60.68% |
| PPAR gamma | + | 0.7623 | 76.23% |
| Honey bee toxicity | - | 0.7629 | 76.29% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.7197 | 71.97% |
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 | 99.28% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.60% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.27% | 98.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 97.82% | 98.03% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 94.81% | 94.66% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.62% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.65% | 90.08% |
| CHEMBL1949 | P62937 | Cyclophilin A | 93.04% | 98.57% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.01% | 97.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 92.97% | 93.67% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 92.31% | 97.63% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.92% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.35% | 95.56% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 91.28% | 95.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.74% | 89.34% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 90.20% | 88.56% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 89.40% | 85.11% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.80% | 96.90% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.46% | 99.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.10% | 98.59% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 87.99% | 96.31% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.43% | 93.00% |
| CHEMBL228 | P31645 | Serotonin transporter | 87.33% | 95.51% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.81% | 89.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.58% | 96.61% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.81% | 90.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.89% | 95.50% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 84.81% | 96.37% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 84.64% | 92.12% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.53% | 97.79% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.49% | 89.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.12% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.66% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.61% | 96.47% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.55% | 97.05% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.51% | 93.31% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.95% | 89.67% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 81.37% | 94.50% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 81.11% | 97.50% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 81.09% | 95.34% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.92% | 93.56% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.86% | 90.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.81% | 97.14% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.32% | 95.71% |
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 | 162847726 |
| LOTUS | LTS0250221 |
| wikiData | Q105110996 |