Anacyclamide D10
| Internal ID | bcfb70ce-53bb-4bac-b778-d3ab7fbe7008 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 3-[(3S,9S,12S,15S,18S,21S,24S,27S,30S)-12,27-bis(2-amino-2-oxoethyl)-9-benzyl-21-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-24-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-15-yl]propanamide |
| SMILES (Canonical) | CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)CC(=O)N)C(C)C)CC3=CC=CC=C3)CC(=O)N)CCC(=O)N)CC4=CNC5=CC=CC=C54)CC6=CN=CN6 |
| SMILES (Isomeric) | C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)CC(=O)N)C(C)C)CC3=CC=CC=C3)CC(=O)N)CCC(=O)N)CC4=CNC5=CC=CC=C54)CC6=CN=CN6 |
| InChI | InChI=1S/C54H70N16O13/c1-27(2)45-54(83)70-17-9-14-40(70)53(82)68-38(21-42(56)72)49(78)62-28(3)46(75)64-37(20-31-24-58-26-61-31)51(80)66-36(19-30-23-59-33-13-8-7-12-32(30)33)50(79)63-34(15-16-41(55)71)48(77)67-39(22-43(57)73)52(81)65-35(18-29-10-5-4-6-11-29)47(76)60-25-44(74)69-45/h4-8,10-13,23-24,26-28,34-40,45,59H,9,14-22,25H2,1-3H3,(H2,55,71)(H2,56,72)(H2,57,73)(H,58,61)(H,60,76)(H,62,78)(H,63,79)(H,64,75)(H,65,81)(H,66,80)(H,67,77)(H,68,82)(H,69,74)/t28-,34-,35-,36-,37-,38-,39-,40-,45-/m0/s1 |
| InChI Key | HNUXFUMWJWYVHO-BEFHOLDESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C54H70N16O13 |
| Molecular Weight | 1151.20 g/mol |
| Exact Mass | 1150.53082635 g/mol |
| Topological Polar Surface Area (TPSA) | 456.00 Ų |
| XlogP | -2.80 |
| Atomic LogP (AlogP) | -4.39 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 14 |
| 3-[(3S,9S,12S,15S,18S,21S,24S,27S,30S)-12,27-bis(2-amino-2-oxoethyl)-9-benzyl-21-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-24-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-15-yl]propanamide |
| 2,2'-((3S,6S,9S,12S,15S,18S,21S,27S,32aS)-9-((1H-imidazol-5-yl)methyl)-12-((1H-indol-3-yl)methyl)-15-(3-amino-3-oxopropyl)-21-benzyl-27-isopropyl-6-methyl-1,4,7,10,13,16,19,22,25,28-decaoxodotriacontahydropyrrolo(1,2-a)(1,4,7,10,13,16,19,22,25,28)decaazacyclotriacontine-3,18-diyl)diacetamide |
| 2,2'-((3S,6S,9S,12S,15S,18S,21S,27S,32aS)-9-((1H-imidazol-5-yl)methyl)-12-((1H-indol-3-yl)methyl)-15-(3-amino-3-oxopropyl)-21-benzyl-27-isopropyl-6-methyl-1,4,7,10,13,16,19,22,25,28-decaoxodotriacontahydropyrrolo[1,2-a][1,4,7,10,13,16,19,22,25,28]decaazacyclotriacontine-3,18-diyl)diacetamide |
| 3-((3S,9S,12S,15S,18S,21S,24S,27S,30S)-12,27-bis(2-amino-2-oxoethyl)-9-benzyl-21-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-24-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo(28.3.0)tritriacontan-15-yl)propanamide |
| RefChem:112493 |
| 3-((3S,6S,9S,12S,15S,18S,21S,27S,32AS)-21-benzyl-1,4,7,10,13,16,19,22,25-nonahydroxy-3,18-bis((C-hydroxycarbonimidoyl)methyl)-9-((1H-imidazol-5-yl)methyl)-12-((1H-indol-3-yl)methyl)-6-methyl-28-oxo-27-(propan-2-yl)-3H,6H,9H,12H,15H,18H,21H,24H,27H,28H,30H,31H,32H,32ah-pyrrolo(1,2-a)1,4,7,10,13,16,19,22,25,28-decaazacyclotriacontan-15-yl)propanimidate |
| 3-[(3S,6S,9S,12S,15S,18S,21S,27S,32AS)-21-benzyl-1,4,7,10,13,16,19,22,25-nonahydroxy-3,18-bis[(C-hydroxycarbonimidoyl)methyl]-9-[(1H-imidazol-5-yl)methyl]-12-[(1H-indol-3-yl)methyl]-6-methyl-28-oxo-27-(propan-2-yl)-3H,6H,9H,12H,15H,18H,21H,24H,27H,28H,30H,31H,32H,32ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28-decaazacyclotriacontan-15-yl]propanimidate |
| CHEBI:221814 |
| DTXSID601335248 |
| Cyclo(L-alanyl-L-histidyl-L-tryptophyl-L-glutaminyl-L-asparaginyl-L-phenylalanylglycyl-L-valyl-L-prolyl-L-asparaginyl) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9118 | 91.18% |
| Caco-2 | - | 0.8680 | 86.80% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.4240 | 42.40% |
| OATP2B1 inhibitior | - | 0.7149 | 71.49% |
| OATP1B1 inhibitior | + | 0.8364 | 83.64% |
| OATP1B3 inhibitior | + | 0.9406 | 94.06% |
| MATE1 inhibitior | - | 0.9223 | 92.23% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9538 | 95.38% |
| P-glycoprotein inhibitior | + | 0.7478 | 74.78% |
| P-glycoprotein substrate | + | 0.8684 | 86.84% |
| CYP3A4 substrate | + | 0.7272 | 72.72% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8622 | 86.22% |
| CYP3A4 inhibition | - | 0.7728 | 77.28% |
| CYP2C9 inhibition | - | 0.5598 | 55.98% |
| CYP2C19 inhibition | - | 0.7313 | 73.13% |
| CYP2D6 inhibition | - | 0.9094 | 90.94% |
| CYP1A2 inhibition | - | 0.8591 | 85.91% |
| CYP2C8 inhibition | + | 0.7623 | 76.23% |
| CYP inhibitory promiscuity | - | 0.5942 | 59.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6412 | 64.12% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.8989 | 89.89% |
| Skin irritation | - | 0.8020 | 80.20% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.7054 | 70.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7236 | 72.36% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5591 | 55.91% |
| skin sensitisation | - | 0.8974 | 89.74% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7781 | 77.81% |
| Acute Oral Toxicity (c) | III | 0.6345 | 63.45% |
| Estrogen receptor binding | + | 0.7500 | 75.00% |
| Androgen receptor binding | - | 0.4829 | 48.29% |
| Thyroid receptor binding | + | 0.6236 | 62.36% |
| Glucocorticoid receptor binding | + | 0.6164 | 61.64% |
| Aromatase binding | + | 0.7037 | 70.37% |
| PPAR gamma | + | 0.7560 | 75.60% |
| Honey bee toxicity | - | 0.7215 | 72.15% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6641 | 66.41% |
| Fish aquatic toxicity | - | 0.4236 | 42.36% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.61% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.52% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.49% | 96.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 98.99% | 97.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.38% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.94% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.31% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.20% | 95.56% |
| CHEMBL4071 | P08311 | Cathepsin G | 93.37% | 94.64% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 92.26% | 88.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.67% | 93.03% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 91.42% | 96.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.29% | 94.45% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 90.13% | 99.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.11% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.10% | 91.49% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 87.59% | 90.71% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 87.14% | 97.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.01% | 97.25% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.99% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.17% | 90.17% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 85.17% | 96.25% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 84.87% | 91.43% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.57% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.00% | 97.09% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.68% | 92.97% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 83.28% | 90.65% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.03% | 95.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.91% | 82.38% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.23% | 98.59% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 81.73% | 94.00% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 81.64% | 85.83% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.38% | 97.05% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 81.03% | 87.50% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.03% | 99.18% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.64% | 98.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.31% | 96.90% |
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 | 146684870 |
| LOTUS | LTS0247791 |
| wikiData | Q105109873 |