(5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-8-pentyl-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
| Internal ID | f813eff5-e5fa-4451-858d-e597085b212a |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-8-pentyl-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C49H74N10O12/c1-8-10-12-18-36-46(66)59-38(48(69)70)27-41(61)55-35(19-15-24-52-49(50)51)45(65)56-34(21-20-28(3)25-29(4)39(71-7)26-32-16-13-11-14-17-32)30(5)42(62)58-37(47(67)68)22-23-40(60)54-33(9-2)44(64)53-31(6)43(63)57-36/h9,11,13-14,16-17,20-21,25,29-31,34-39H,8,10,12,15,18-19,22-24,26-27H2,1-7H3,(H,53,64)(H,54,60)(H,55,61)(H,56,65)(H,57,63)(H,58,62)(H,59,66)(H,67,68)(H,69,70)(H4,50,51,52)/b21-20+,28-25+,33-9?/t29-,30-,31+,34-,35-,36-,37+,38+,39-/m0/s1 |
| InChI Key | IHQWIGUDUPUIKA-JZRHOFFSSA-N |
| Popularity | 2 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 | 2.40 |
| Atomic LogP (AlogP) | 0.95 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of (5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-8-pentyl-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d2386f30-8446-11ee-b1f0-353ffa35a460.jpg "2D Structure of (5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-8-pentyl-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7693 | 76.93% |
| Caco-2 | - | 0.8670 | 86.70% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7763 | 77.63% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.7923 | 79.23% |
| OATP1B3 inhibitior | + | 0.9241 | 92.41% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9401 | 94.01% |
| P-glycoprotein inhibitior | + | 0.7491 | 74.91% |
| P-glycoprotein substrate | + | 0.8641 | 86.41% |
| CYP3A4 substrate | + | 0.7319 | 73.19% |
| CYP2C9 substrate | - | 0.5747 | 57.47% |
| CYP2D6 substrate | - | 0.8803 | 88.03% |
| CYP3A4 inhibition | - | 0.8748 | 87.48% |
| CYP2C9 inhibition | - | 0.7615 | 76.15% |
| CYP2C19 inhibition | - | 0.7503 | 75.03% |
| CYP2D6 inhibition | - | 0.8925 | 89.25% |
| CYP1A2 inhibition | - | 0.7762 | 77.62% |
| CYP2C8 inhibition | + | 0.7889 | 78.89% |
| CYP inhibitory promiscuity | - | 0.9341 | 93.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6189 | 61.89% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.9015 | 90.15% |
| Skin irritation | - | 0.7646 | 76.46% |
| Skin corrosion | - | 0.9243 | 92.43% |
| Ames mutagenesis | - | 0.5724 | 57.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7524 | 75.24% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.6110 | 61.10% |
| skin sensitisation | - | 0.8299 | 82.99% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.5586 | 55.86% |
| Acute Oral Toxicity (c) | III | 0.4628 | 46.28% |
| Estrogen receptor binding | + | 0.7887 | 78.87% |
| Androgen receptor binding | + | 0.7249 | 72.49% |
| Thyroid receptor binding | + | 0.6070 | 60.70% |
| Glucocorticoid receptor binding | + | 0.6569 | 65.69% |
| Aromatase binding | + | 0.6464 | 64.64% |
| PPAR gamma | + | 0.7909 | 79.09% |
| Honey bee toxicity | - | 0.6893 | 68.93% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8997 | 89.97% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.74% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.45% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.59% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.37% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.37% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.68% | 99.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.94% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.56% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.79% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.57% | 95.89% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 93.31% | 91.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.12% | 97.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 92.36% | 96.61% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.08% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.89% | 82.69% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.06% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.73% | 97.25% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 88.71% | 90.24% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.51% | 98.03% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.65% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.38% | 98.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.93% | 90.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.84% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.48% | 95.89% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 84.26% | 99.52% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.15% | 90.20% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.85% | 85.31% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.67% | 92.88% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.65% | 93.67% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.44% | 97.05% |
| CHEMBL2093869 | P05106 | Integrin alpha-IIb/beta-3 | 82.69% | 95.42% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.31% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.06% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.74% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.64% | 97.14% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.43% | 91.81% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.19% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.68% | 93.00% |
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 | 163189998 |
| LOTUS | LTS0208005 |
| wikiData | Q104246598 |