12-(2,3-dihydroxy-2-methylpropyl)-22,23-dihydroxy-6-(1-hydroxyethyl)-3-(hydroxymethyl)-18-methyl-15-[(2-methylsulfonyl-1H-indol-3-yl)methyl]-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
| Internal ID | 99c7c83e-4366-47b8-a12c-4de6ea7acf23 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 12-(2,3-dihydroxy-2-methylpropyl)-22,23-dihydroxy-6-(1-hydroxyethyl)-3-(hydroxymethyl)-18-methyl-15-[(2-methylsulfonyl-1H-indol-3-yl)methyl]-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H56N8O15S/c1-16(2)26-33(55)45-27(18(4)49)34(56)42-24(14-47)37(58)46-13-25(50)29(51)28(46)35(57)39-17(3)30(52)40-22(31(53)41-23(32(54)44-26)12-38(5,59)15-48)11-20-19-9-7-8-10-21(19)43-36(20)62(6,60)61/h7-10,16-18,22-29,43,47-51,59H,11-15H2,1-6H3,(H,39,57)(H,40,52)(H,41,53)(H,42,56)(H,44,54)(H,45,55) |
| InChI Key | GGMBQTGHAVBBST-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H56N8O15S |
| Molecular Weight | 897.00 g/mol |
| Exact Mass | 896.35858428 g/mol |
| Topological Polar Surface Area (TPSA) | 375.00 Ų |
| XlogP | -2.90 |
| Atomic LogP (AlogP) | -5.85 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 12-(2,3-dihydroxy-2-methylpropyl)-22,23-dihydroxy-6-(1-hydroxyethyl)-3-(hydroxymethyl)-18-methyl-15-[(2-methylsulfonyl-1H-indol-3-yl)methyl]-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone](https://plantaedb.com/storage/docs/compounds/2023/11/03226e60-85ed-11ee-8b7f-1196f9cb58ec.jpg "2D Structure of 12-(2,3-dihydroxy-2-methylpropyl)-22,23-dihydroxy-6-(1-hydroxyethyl)-3-(hydroxymethyl)-18-methyl-15-[(2-methylsulfonyl-1H-indol-3-yl)methyl]-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7158 | 71.58% |
| Caco-2 | - | 0.8698 | 86.98% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4232 | 42.32% |
| OATP2B1 inhibitior | - | 0.5908 | 59.08% |
| OATP1B1 inhibitior | + | 0.7879 | 78.79% |
| OATP1B3 inhibitior | + | 0.9330 | 93.30% |
| MATE1 inhibitior | - | 0.8635 | 86.35% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9014 | 90.14% |
| P-glycoprotein inhibitior | + | 0.7351 | 73.51% |
| P-glycoprotein substrate | + | 0.8147 | 81.47% |
| CYP3A4 substrate | + | 0.7110 | 71.10% |
| CYP2C9 substrate | - | 0.8082 | 80.82% |
| CYP2D6 substrate | - | 0.8549 | 85.49% |
| CYP3A4 inhibition | + | 0.5571 | 55.71% |
| CYP2C9 inhibition | - | 0.7044 | 70.44% |
| CYP2C19 inhibition | - | 0.7550 | 75.50% |
| CYP2D6 inhibition | - | 0.8789 | 87.89% |
| CYP1A2 inhibition | - | 0.7586 | 75.86% |
| CYP2C8 inhibition | + | 0.6316 | 63.16% |
| CYP inhibitory promiscuity | - | 0.7492 | 74.92% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.5100 | 51.00% |
| Carcinogenicity (trinary) | Non-required | 0.5824 | 58.24% |
| Eye corrosion | - | 0.9809 | 98.09% |
| Eye irritation | - | 0.9079 | 90.79% |
| Skin irritation | - | 0.7630 | 76.30% |
| Skin corrosion | - | 0.9162 | 91.62% |
| Ames mutagenesis | - | 0.5278 | 52.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4589 | 45.89% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8437 | 84.37% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7834 | 78.34% |
| Acute Oral Toxicity (c) | III | 0.5594 | 55.94% |
| Estrogen receptor binding | + | 0.8332 | 83.32% |
| Androgen receptor binding | + | 0.6613 | 66.13% |
| Thyroid receptor binding | + | 0.5959 | 59.59% |
| Glucocorticoid receptor binding | + | 0.6319 | 63.19% |
| Aromatase binding | + | 0.6221 | 62.21% |
| PPAR gamma | + | 0.7907 | 79.07% |
| Honey bee toxicity | - | 0.7705 | 77.05% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.7876 | 78.76% |
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 | 99.84% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.21% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.15% | 90.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.07% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.03% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.83% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.27% | 91.11% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 94.15% | 88.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.50% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.04% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.78% | 97.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.87% | 98.59% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.76% | 97.14% |
| CHEMBL1949 | P62937 | Cyclophilin A | 89.52% | 98.57% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.96% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.90% | 99.23% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 87.17% | 92.97% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 87.06% | 98.46% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.90% | 96.90% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.47% | 96.61% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.29% | 97.64% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.85% | 94.73% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 85.40% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.65% | 93.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.40% | 93.03% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.32% | 95.83% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.51% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.65% | 91.49% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.51% | 98.75% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 81.30% | 96.31% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.27% | 100.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.03% | 86.92% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.02% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 3035223 |
| LOTUS | LTS0193086 |
| wikiData | Q105106850 |