(1S,5R,7S,10S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-17-[(1R)-1,2-dihydroxy-2-iminoethyl]-3,5,9,10,13,16,19,22,25,28,32,35,38,41-tetradecahydroxy-39-[(1S)-1-hydroxyethyl]-20-(2-hydroxy-2-iminoethyl)-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl]-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,44-tridecaza-46-azoniatricyclo[21.18.6.143,46]octatetraconta-2,8,12,15,18,21,24,27,31,34,37,40,43(48),45-tetradecaene-7-carboxylate
| Internal ID | 277a3adb-b656-44fc-b2ad-80d86a9fa076 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (1S,5R,7S,10S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-17-[(1R)-1,2-dihydroxy-2-iminoethyl]-3,5,9,10,13,16,19,22,25,28,32,35,38,41-tetradecahydroxy-39-[(1S)-1-hydroxyethyl]-20-(2-hydroxy-2-iminoethyl)-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl]-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,44-tridecaza-46-azoniatricyclo[21.18.6.143,46]octatetraconta-2,8,12,15,18,21,24,27,31,34,37,40,43(48),45-tetradecaene-7-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C76H99BrN16O28/c1-34(14-15-37-10-6-4-7-11-37)20-51(99)43-26-56(103)82-49(30-94)69(113)87-48-29-92-28-41(93(33-92)75-63(107)62(106)60(104)53(32-96)121-75)22-45(66(110)90-58(36(3)97)73(117)88-50(31-95)70(114)84-44(65(109)83-43)21-38-12-8-5-9-13-38)81-55(102)24-42(98)23-47(76(119)120)86-71(115)52(100)27-80-72(116)57(35(2)39-16-18-40(77)19-17-39)89-74(118)59(61(105)64(79)108)91-67(111)46(25-54(78)101)85-68(48)112/h4-20,28,33,35-36,42-53,57-63,75,94-100,104-107H,21-27,29-32H2,1-3H3,(H16-,78,79,80,81,82,83,84,85,86,87,88,89,90,91,101,102,103,108,109,110,111,112,113,114,115,116,117,118,119,120)/b15-14+,34-20+/t35-,36-,42+,43-,44-,45-,46-,47-,48+,49-,50-,51-,52-,53+,57-,58-,59-,60-,61+,62-,63+,75+/m0/s1 |
| InChI Key | WVJFAKMMDQFEDM-UZGFQBTNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C76H99BrN16O28 |
| Molecular Weight | 1764.60 g/mol |
| Exact Mass | 1762.59981 g/mol |
| Topological Polar Surface Area (TPSA) | 760.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -0.49 |
| H-Bond Acceptor | 29 |
| H-Bond Donor | 27 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of (1S,5R,7S,10S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-17-[(1R)-1,2-dihydroxy-2-iminoethyl]-3,5,9,10,13,16,19,22,25,28,32,35,38,41-tetradecahydroxy-39-[(1S)-1-hydroxyethyl]-20-(2-hydroxy-2-iminoethyl)-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl]-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,44-tridecaza-46-azoniatricyclo[21.18.6.143,46]octatetraconta-2,8,12,15,18,21,24,27,31,34,37,40,43(48),45-tetradecaene-7-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/28884fe0-8763-11ee-9b7a-bf1e6572d2e0.jpg "2D Structure of (1S,5R,7S,10S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-17-[(1R)-1,2-dihydroxy-2-iminoethyl]-3,5,9,10,13,16,19,22,25,28,32,35,38,41-tetradecahydroxy-39-[(1S)-1-hydroxyethyl]-20-(2-hydroxy-2-iminoethyl)-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl]-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,44-tridecaza-46-azoniatricyclo[21.18.6.143,46]octatetraconta-2,8,12,15,18,21,24,27,31,34,37,40,43(48),45-tetradecaene-7-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5816 | 58.16% |
| Caco-2 | - | 0.8558 | 85.58% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.3905 | 39.05% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.8053 | 80.53% |
| OATP1B3 inhibitior | + | 0.9308 | 93.08% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9602 | 96.02% |
| P-glycoprotein inhibitior | + | 0.7420 | 74.20% |
| P-glycoprotein substrate | + | 0.8406 | 84.06% |
| CYP3A4 substrate | + | 0.7531 | 75.31% |
| CYP2C9 substrate | - | 0.5811 | 58.11% |
| CYP2D6 substrate | - | 0.8654 | 86.54% |
| CYP3A4 inhibition | - | 0.9028 | 90.28% |
| CYP2C9 inhibition | - | 0.7822 | 78.22% |
| CYP2C19 inhibition | - | 0.7566 | 75.66% |
| CYP2D6 inhibition | - | 0.8425 | 84.25% |
| CYP1A2 inhibition | - | 0.7411 | 74.11% |
| CYP2C8 inhibition | + | 0.8665 | 86.65% |
| CYP inhibitory promiscuity | - | 0.8501 | 85.01% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.5273 | 52.73% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.8956 | 89.56% |
| Skin irritation | - | 0.7614 | 76.14% |
| Skin corrosion | - | 0.9234 | 92.34% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7439 | 74.39% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6269 | 62.69% |
| skin sensitisation | - | 0.8333 | 83.33% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8728 | 87.28% |
| Acute Oral Toxicity (c) | III | 0.5631 | 56.31% |
| Estrogen receptor binding | + | 0.5290 | 52.90% |
| Androgen receptor binding | + | 0.7663 | 76.63% |
| Thyroid receptor binding | + | 0.7871 | 78.71% |
| Glucocorticoid receptor binding | + | 0.8215 | 82.15% |
| Aromatase binding | + | 0.7443 | 74.43% |
| PPAR gamma | + | 0.7838 | 78.38% |
| Honey bee toxicity | - | 0.6068 | 60.68% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8725 | 87.25% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.74% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.70% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.96% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.64% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.08% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.06% | 91.11% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 92.94% | 89.44% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.87% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.80% | 94.73% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 92.14% | 89.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.83% | 99.17% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 91.45% | 88.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.13% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.36% | 93.56% |
| CHEMBL268 | P43235 | Cathepsin K | 88.16% | 96.85% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.14% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.11% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.45% | 89.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.35% | 95.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.80% | 97.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.45% | 90.71% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.20% | 94.08% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.41% | 83.82% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.46% | 90.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.02% | 93.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 80.95% | 97.64% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.32% | 99.15% |
| CHEMBL5028 | O14672 | ADAM10 | 80.26% | 97.50% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.15% | 96.37% |
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 | 163191827 |
| LOTUS | LTS0152424 |
| wikiData | Q105313557 |