cyclo[Asn(3S-OH)-Thr-Hyp-D-Phe-Thr-bAla(3R-heptyl)-Val-Leu(3R-OH)-Hse-D-Leu-Gln-N(Me)Ile]
| Internal ID | ca41d128-90c8-487b-8734-6d556693cfa0 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 3-[(3S,6S,9S,12S,15R,18S,21S,24S,28R,31S,34R,37S,39R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-34-benzyl-9-[(2S)-butan-2-yl]-28-heptyl-39-hydroxy-3,31-bis[(1R)-1-hydroxyethyl]-18-(2-hydroxyethyl)-21-[(1R)-1-hydroxy-2-methylpropyl]-10-methyl-15-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C69H114N14O20/c1-13-15-16-17-21-24-41-31-49(89)77-50(35(5)6)63(97)80-53(56(90)36(7)8)65(99)73-43(27-28-84)59(93)75-45(29-34(3)4)60(94)74-44(25-26-48(70)88)68(102)82(12)55(37(9)14-2)67(101)81-54(57(91)58(71)92)66(100)79-52(39(11)86)69(103)83-33-42(87)32-47(83)62(96)76-46(30-40-22-19-18-20-23-40)61(95)78-51(38(10)85)64(98)72-41/h18-20,22-23,34-39,41-47,50-57,84-87,90-91H,13-17,21,24-33H2,1-12H3,(H2,70,88)(H2,71,92)(H,72,98)(H,73,99)(H,74,94)(H,75,93)(H,76,96)(H,77,89)(H,78,95)(H,79,100)(H,80,97)(H,81,101)/t37-,38+,39+,41+,42+,43-,44-,45+,46+,47-,50-,51-,52-,53-,54-,55-,56+,57-/m0/s1 |
| InChI Key | ULYQTNOQCWEVIN-AEASQKAWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C69H114N14O20 |
| Molecular Weight | 1459.70 g/mol |
| Exact Mass | 1458.83338208 g/mol |
| Topological Polar Surface Area (TPSA) | 539.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | -4.35 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 18 |
| Rotatable Bonds | 24 |
| There are no found synonyms. |
![2D Structure of cyclo[Asn(3S-OH)-Thr-Hyp-D-Phe-Thr-bAla(3R-heptyl)-Val-Leu(3R-OH)-Hse-D-Leu-Gln-N(Me)Ile]](https://plantaedb.com/storage/docs/compounds/2023/11/cycloasn3s-oh-thr-hyp-d-phe-thr-bala3r-heptyl-val-leu3r-oh-hse-d-leu-gln-nmeile.jpg "2D Structure of cyclo[Asn(3S-OH)-Thr-Hyp-D-Phe-Thr-bAla(3R-heptyl)-Val-Leu(3R-OH)-Hse-D-Leu-Gln-N(Me)Ile]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7909 | 79.09% |
| Caco-2 | - | 0.8623 | 86.23% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.4589 | 45.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8151 | 81.51% |
| OATP1B3 inhibitior | + | 0.9175 | 91.75% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9462 | 94.62% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8836 | 88.36% |
| CYP3A4 substrate | + | 0.7396 | 73.96% |
| CYP2C9 substrate | - | 0.7904 | 79.04% |
| CYP2D6 substrate | - | 0.7962 | 79.62% |
| CYP3A4 inhibition | - | 0.8686 | 86.86% |
| CYP2C9 inhibition | - | 0.8820 | 88.20% |
| CYP2C19 inhibition | - | 0.9102 | 91.02% |
| CYP2D6 inhibition | - | 0.9257 | 92.57% |
| CYP1A2 inhibition | - | 0.9447 | 94.47% |
| CYP2C8 inhibition | + | 0.7694 | 76.94% |
| CYP inhibitory promiscuity | - | 0.9919 | 99.19% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6419 | 64.19% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.8957 | 89.57% |
| Skin irritation | - | 0.7735 | 77.35% |
| Skin corrosion | - | 0.9111 | 91.11% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7039 | 70.39% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5553 | 55.53% |
| skin sensitisation | - | 0.8790 | 87.90% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8091 | 80.91% |
| Acute Oral Toxicity (c) | III | 0.6191 | 61.91% |
| Estrogen receptor binding | + | 0.6121 | 61.21% |
| Androgen receptor binding | + | 0.7265 | 72.65% |
| Thyroid receptor binding | + | 0.6247 | 62.47% |
| Glucocorticoid receptor binding | + | 0.7803 | 78.03% |
| Aromatase binding | + | 0.7366 | 73.66% |
| PPAR gamma | + | 0.7954 | 79.54% |
| Honey bee toxicity | - | 0.6995 | 69.95% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5080 | 50.80% |
| Fish aquatic toxicity | - | 0.4619 | 46.19% |
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 | 99.96% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.71% | 96.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 98.55% | 97.64% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 97.05% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.83% | 99.17% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 95.71% | 91.81% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 95.36% | 95.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.33% | 92.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.64% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.48% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.56% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.34% | 82.69% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 93.16% | 90.24% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.05% | 97.79% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.43% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.26% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.06% | 93.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 91.98% | 82.38% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.98% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.74% | 97.25% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.69% | 98.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.53% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.48% | 96.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.33% | 97.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.30% | 90.17% |
| CHEMBL4071 | P08311 | Cathepsin G | 88.16% | 94.64% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.66% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.79% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.46% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.79% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.67% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.55% | 91.11% |
| CHEMBL1949 | P62937 | Cyclophilin A | 84.16% | 98.57% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 83.56% | 97.63% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 82.97% | 94.00% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 82.73% | 80.33% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.49% | 92.86% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.86% | 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 | 139586590 |
| LOTUS | LTS0101201 |
| wikiData | Q77509928 |