(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,12,19-trimethyl-8-(2-methylbutyl)-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
| Internal ID | 4048a8b1-d852-464a-a044-b41a29911950 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,12,19-trimethyl-8-(2-methylbutyl)-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C49H74N10O12/c1-10-26(2)24-37-46(66)59-40(48(69)70)30(6)42(62)56-35(17-14-22-52-49(50)51)45(65)55-34(19-18-27(3)23-28(4)38(71-9)25-33-15-12-11-13-16-33)29(5)41(61)57-36(47(67)68)20-21-39(60)53-31(7)43(63)54-32(8)44(64)58-37/h11-13,15-16,18-19,23,26,28-30,32,34-38,40H,7,10,14,17,20-22,24-25H2,1-6,8-9H3,(H,53,60)(H,54,63)(H,55,65)(H,56,62)(H,57,61)(H,58,64)(H,59,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-23+/t26?,28-,29-,30-,32+,34-,35-,36+,37-,38-,40+/m0/s1 |
| InChI Key | SHJJNWJJWOOLFA-XEWZLWBISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C49H74N10O12 |
| Molecular Weight | 995.20 g/mol |
| Exact Mass | 994.54876783 g/mol |
| Topological Polar Surface Area (TPSA) | 352.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 0.67 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,12,19-trimethyl-8-(2-methylbutyl)-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/aab43050-80f9-11ee-931d-4f8a5fefc754.jpg "2D Structure of (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,12,19-trimethyl-8-(2-methylbutyl)-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7437 | 74.37% |
| Caco-2 | - | 0.8655 | 86.55% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6603 | 66.03% |
| OATP2B1 inhibitior | - | 0.8549 | 85.49% |
| OATP1B1 inhibitior | + | 0.8171 | 81.71% |
| OATP1B3 inhibitior | + | 0.9296 | 92.96% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9314 | 93.14% |
| P-glycoprotein inhibitior | + | 0.7462 | 74.62% |
| P-glycoprotein substrate | + | 0.8412 | 84.12% |
| CYP3A4 substrate | + | 0.7329 | 73.29% |
| CYP2C9 substrate | + | 0.5888 | 58.88% |
| CYP2D6 substrate | - | 0.8648 | 86.48% |
| CYP3A4 inhibition | - | 0.8597 | 85.97% |
| CYP2C9 inhibition | - | 0.7796 | 77.96% |
| CYP2C19 inhibition | - | 0.7210 | 72.10% |
| CYP2D6 inhibition | - | 0.8961 | 89.61% |
| CYP1A2 inhibition | - | 0.7872 | 78.72% |
| CYP2C8 inhibition | + | 0.8021 | 80.21% |
| CYP inhibitory promiscuity | - | 0.9248 | 92.48% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6180 | 61.80% |
| Eye corrosion | - | 0.9833 | 98.33% |
| Eye irritation | - | 0.9009 | 90.09% |
| Skin irritation | - | 0.7677 | 76.77% |
| Skin corrosion | - | 0.9230 | 92.30% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7238 | 72.38% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5111 | 51.11% |
| skin sensitisation | - | 0.8224 | 82.24% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6139 | 61.39% |
| Acute Oral Toxicity (c) | III | 0.3727 | 37.27% |
| Estrogen receptor binding | + | 0.7678 | 76.78% |
| Androgen receptor binding | + | 0.7320 | 73.20% |
| Thyroid receptor binding | + | 0.6166 | 61.66% |
| Glucocorticoid receptor binding | + | 0.6261 | 62.61% |
| Aromatase binding | + | 0.6629 | 66.29% |
| PPAR gamma | + | 0.7887 | 78.87% |
| Honey bee toxicity | - | 0.6698 | 66.98% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.7700 | 77.00% |
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 | 99.49% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.34% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.03% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.68% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.46% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.93% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 94.42% | 91.71% |
| CHEMBL3837 | P07711 | Cathepsin L | 93.95% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.74% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.63% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.33% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.73% | 95.89% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.61% | 97.64% |
| CHEMBL4072 | P07858 | Cathepsin B | 90.85% | 93.67% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.44% | 90.20% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.18% | 96.47% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.28% | 97.25% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.12% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.30% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.08% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.64% | 90.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.06% | 94.75% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.43% | 92.88% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.24% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.91% | 98.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.37% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.83% | 97.14% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.30% | 95.00% |
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 | 163186271 |
| LOTUS | LTS0009033 |
| wikiData | Q104246597 |