2-[3-[15-[2-(Diaminomethylideneamino)ethyl]-14,16-dihydroxy-6,7-bis(4-hydroxyphenyl)-11-methyl-3,10,13,17-tetraoxo-1,4,9,12-tetrazatricyclo[12.3.0.05,8]heptadecan-16-yl]propyl]guanidine
| Internal ID | dd85a792-e419-4cd3-9f10-c27ddab4bf42 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 2-[3-[15-[2-(diaminomethylideneamino)ethyl]-14,16-dihydroxy-6,7-bis(4-hydroxyphenyl)-11-methyl-3,10,13,17-tetraoxo-1,4,9,12-tetrazatricyclo[12.3.0.05,8]heptadecan-16-yl]propyl]guanidine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H44N10O8/c1-16-27(47)42-26-24(18-5-9-20(45)10-6-18)23(17-3-7-19(44)8-4-17)25(26)41-22(46)15-43-29(49)32(50,12-2-13-38-30(34)35)21(11-14-39-31(36)37)33(43,51)28(48)40-16/h3-10,16,21,23-26,44-45,50-51H,2,11-15H2,1H3,(H,40,48)(H,41,46)(H,42,47)(H4,34,35,38)(H4,36,37,39) |
| InChI Key | RDPGOTJTKJICGL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H44N10O8 |
| Molecular Weight | 708.80 g/mol |
| Exact Mass | 708.33435840 g/mol |
| Topological Polar Surface Area (TPSA) | 317.00 Ų |
| XlogP | -2.90 |
| Atomic LogP (AlogP) | -2.94 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 2-[3-[15-[2-(Diaminomethylideneamino)ethyl]-14,16-dihydroxy-6,7-bis(4-hydroxyphenyl)-11-methyl-3,10,13,17-tetraoxo-1,4,9,12-tetrazatricyclo[12.3.0.05,8]heptadecan-16-yl]propyl]guanidine](https://plantaedb.com/storage/docs/compounds/2023/11/8e1d5c10-85af-11ee-8eda-8bacc1b9cc83.jpg "2D Structure of 2-[3-[15-[2-(Diaminomethylideneamino)ethyl]-14,16-dihydroxy-6,7-bis(4-hydroxyphenyl)-11-methyl-3,10,13,17-tetraoxo-1,4,9,12-tetrazatricyclo[12.3.0.05,8]heptadecan-16-yl]propyl]guanidine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8307 | 83.07% |
| Caco-2 | - | 0.8784 | 87.84% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6916 | 69.16% |
| OATP2B1 inhibitior | - | 0.5731 | 57.31% |
| OATP1B1 inhibitior | + | 0.8482 | 84.82% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.6811 | 68.11% |
| BSEP inhibitior | + | 0.6517 | 65.17% |
| P-glycoprotein inhibitior | + | 0.7143 | 71.43% |
| P-glycoprotein substrate | + | 0.8295 | 82.95% |
| CYP3A4 substrate | + | 0.6608 | 66.08% |
| CYP2C9 substrate | - | 0.8021 | 80.21% |
| CYP2D6 substrate | - | 0.7972 | 79.72% |
| CYP3A4 inhibition | - | 0.8744 | 87.44% |
| CYP2C9 inhibition | - | 0.8835 | 88.35% |
| CYP2C19 inhibition | - | 0.8323 | 83.23% |
| CYP2D6 inhibition | - | 0.8681 | 86.81% |
| CYP1A2 inhibition | - | 0.8960 | 89.60% |
| CYP2C8 inhibition | + | 0.6471 | 64.71% |
| CYP inhibitory promiscuity | - | 0.9765 | 97.65% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5750 | 57.50% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9187 | 91.87% |
| Skin irritation | - | 0.7647 | 76.47% |
| Skin corrosion | - | 0.9250 | 92.50% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4798 | 47.98% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5289 | 52.89% |
| skin sensitisation | - | 0.8443 | 84.43% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.6520 | 65.20% |
| Acute Oral Toxicity (c) | III | 0.5826 | 58.26% |
| Estrogen receptor binding | + | 0.7398 | 73.98% |
| Androgen receptor binding | + | 0.7318 | 73.18% |
| Thyroid receptor binding | + | 0.6157 | 61.57% |
| Glucocorticoid receptor binding | + | 0.6768 | 67.68% |
| Aromatase binding | + | 0.6340 | 63.40% |
| PPAR gamma | + | 0.7139 | 71.39% |
| Honey bee toxicity | - | 0.8372 | 83.72% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.6717 | 67.17% |
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 | 99.10% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.37% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.63% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.26% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.57% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.78% | 95.56% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 89.20% | 85.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.58% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.54% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.64% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.95% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.50% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.07% | 85.14% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.76% | 85.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.83% | 97.28% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.35% | 94.42% |
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 | 73835700 |
| LOTUS | LTS0149659 |
| wikiData | Q105234371 |