cyclo[D-N(Me)Ala-D-N(Me)Ala(fur-3-yl)(fur-3-yl)-Val-Val-D-Val-N(Me)Ala(fur-3-yl)(fur-3-yl)-D-Leu]
| Internal ID | 2c3e3dbf-a923-4f33-b61a-fbdcec0d5916 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (3R,6R,9S,12R,15S,18S,21R)-9,21-bis(furan-3-ylmethyl)-1,3,4,10-tetramethyl-6-(2-methylpropyl)-12,15,18-tri(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H63N7O9/c1-22(2)17-29-40(54)46(10)26(9)39(53)47(11)31(19-28-14-16-57-21-28)36(50)43-32(23(3)4)37(51)44-33(24(5)6)38(52)45-34(25(7)8)41(55)48(12)30(35(49)42-29)18-27-13-15-56-20-27/h13-16,20-26,29-34H,17-19H2,1-12H3,(H,42,49)(H,43,50)(H,44,51)(H,45,52)/t26-,29-,30+,31-,32+,33+,34-/m1/s1 |
| InChI Key | KYPFAYLQBMKQJL-QIYZOWRLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C41H63N7O9 |
| Molecular Weight | 798.00 g/mol |
| Exact Mass | 797.46872661 g/mol |
| Topological Polar Surface Area (TPSA) | 204.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 2.13 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of cyclo[D-N(Me)Ala-D-N(Me)Ala(fur-3-yl)(fur-3-yl)-Val-Val-D-Val-N(Me)Ala(fur-3-yl)(fur-3-yl)-D-Leu]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclod-nmeala-d-nmealafur-3-yl-val-val-d-val-nmealafur-3-yl-d-leu.jpg "2D Structure of cyclo[D-N(Me)Ala-D-N(Me)Ala(fur-3-yl)(fur-3-yl)-Val-Val-D-Val-N(Me)Ala(fur-3-yl)(fur-3-yl)-D-Leu]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8496 | 84.96% |
| Caco-2 | - | 0.8348 | 83.48% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4160 | 41.60% |
| OATP2B1 inhibitior | + | 0.7096 | 70.96% |
| OATP1B1 inhibitior | + | 0.8169 | 81.69% |
| OATP1B3 inhibitior | + | 0.9250 | 92.50% |
| MATE1 inhibitior | - | 0.7868 | 78.68% |
| OCT2 inhibitior | - | 0.8568 | 85.68% |
| BSEP inhibitior | + | 0.6798 | 67.98% |
| P-glycoprotein inhibitior | + | 0.7708 | 77.08% |
| P-glycoprotein substrate | + | 0.7295 | 72.95% |
| CYP3A4 substrate | + | 0.6038 | 60.38% |
| CYP2C9 substrate | - | 0.6075 | 60.75% |
| CYP2D6 substrate | - | 0.8448 | 84.48% |
| CYP3A4 inhibition | - | 0.8430 | 84.30% |
| CYP2C9 inhibition | - | 0.9118 | 91.18% |
| CYP2C19 inhibition | - | 0.8577 | 85.77% |
| CYP2D6 inhibition | - | 0.9180 | 91.80% |
| CYP1A2 inhibition | - | 0.9110 | 91.10% |
| CYP2C8 inhibition | - | 0.7317 | 73.17% |
| CYP inhibitory promiscuity | - | 0.9847 | 98.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7907 | 79.07% |
| Carcinogenicity (trinary) | Non-required | 0.6517 | 65.17% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.9149 | 91.49% |
| Skin irritation | - | 0.7555 | 75.55% |
| Skin corrosion | - | 0.9085 | 90.85% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3609 | 36.09% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6409 | 64.09% |
| skin sensitisation | - | 0.8691 | 86.91% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7587 | 75.87% |
| Nephrotoxicity | - | 0.7843 | 78.43% |
| Acute Oral Toxicity (c) | III | 0.6535 | 65.35% |
| Estrogen receptor binding | + | 0.7609 | 76.09% |
| Androgen receptor binding | + | 0.6694 | 66.94% |
| Thyroid receptor binding | + | 0.5845 | 58.45% |
| Glucocorticoid receptor binding | + | 0.7042 | 70.42% |
| Aromatase binding | + | 0.6256 | 62.56% |
| PPAR gamma | + | 0.7539 | 75.39% |
| Honey bee toxicity | - | 0.8730 | 87.30% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8112 | 81.12% |
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 | 99.21% | 98.95% |
| CHEMBL1949 | P62937 | Cyclophilin A | 96.26% | 98.57% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.15% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.14% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.42% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.18% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.01% | 90.08% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 92.94% | 89.67% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.31% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.44% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.08% | 95.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.23% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.53% | 90.71% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.53% | 88.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.94% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.06% | 90.17% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.56% | 90.93% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.18% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.21% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.16% | 93.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.06% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163005837 |
| LOTUS | LTS0241321 |
| wikiData | Q105147833 |