Cycloaspeptide D
| Internal ID | d46d7fbb-2a0d-45b0-bfcf-48c2bb8f51c1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (4S,7S,10S,13S)-10-benzyl-4-[(4-hydroxyphenyl)methyl]-5,11,13-trimethyl-7-propan-2-yl-2,5,8,11,14-pentazabicyclo[14.4.0]icosa-1(20),16,18-triene-3,6,9,12,15-pentone |
| SMILES (Canonical) | CC1C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC2=CC=CC=C2C(=O)N1)CC3=CC=C(C=C3)O)C)C(C)C)CC4=CC=CC=C4)C |
| SMILES (Isomeric) | C[C@H]1C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)NC2=CC=CC=C2C(=O)N1)CC3=CC=C(C=C3)O)C)C(C)C)CC4=CC=CC=C4)C |
| InChI | InChI=1S/C35H41N5O6/c1-21(2)30-35(46)40(5)28(20-24-15-17-25(41)18-16-24)32(43)37-27-14-10-9-13-26(27)31(42)36-22(3)34(45)39(4)29(33(44)38-30)19-23-11-7-6-8-12-23/h6-18,21-22,28-30,41H,19-20H2,1-5H3,(H,36,42)(H,37,43)(H,38,44)/t22-,28-,29-,30-/m0/s1 |
| InChI Key | GXJXATAYZOLJHQ-BJPINVTDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C35H41N5O6 |
| Molecular Weight | 627.70 g/mol |
| Exact Mass | 627.30568404 g/mol |
| Topological Polar Surface Area (TPSA) | 148.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 2.74 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| DTXSID601017571 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8363 | 83.63% |
| Caco-2 | - | 0.7618 | 76.18% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6766 | 67.66% |
| OATP2B1 inhibitior | + | 0.5731 | 57.31% |
| OATP1B1 inhibitior | + | 0.7986 | 79.86% |
| OATP1B3 inhibitior | + | 0.9165 | 91.65% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.8467 | 84.67% |
| BSEP inhibitior | + | 0.9493 | 94.93% |
| P-glycoprotein inhibitior | + | 0.8427 | 84.27% |
| P-glycoprotein substrate | + | 0.8026 | 80.26% |
| CYP3A4 substrate | + | 0.6534 | 65.34% |
| CYP2C9 substrate | + | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8696 | 86.96% |
| CYP3A4 inhibition | - | 0.6133 | 61.33% |
| CYP2C9 inhibition | - | 0.8550 | 85.50% |
| CYP2C19 inhibition | - | 0.7967 | 79.67% |
| CYP2D6 inhibition | - | 0.8991 | 89.91% |
| CYP1A2 inhibition | - | 0.7418 | 74.18% |
| CYP2C8 inhibition | + | 0.5463 | 54.63% |
| CYP inhibitory promiscuity | - | 0.8763 | 87.63% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7717 | 77.17% |
| Carcinogenicity (trinary) | Non-required | 0.6880 | 68.80% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9471 | 94.71% |
| Skin irritation | - | 0.8230 | 82.30% |
| Skin corrosion | - | 0.9544 | 95.44% |
| Ames mutagenesis | - | 0.6454 | 64.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7062 | 70.62% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.9092 | 90.92% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6300 | 63.00% |
| Acute Oral Toxicity (c) | III | 0.7365 | 73.65% |
| Estrogen receptor binding | + | 0.6901 | 69.01% |
| Androgen receptor binding | + | 0.7808 | 78.08% |
| Thyroid receptor binding | + | 0.6306 | 63.06% |
| Glucocorticoid receptor binding | + | 0.7604 | 76.04% |
| Aromatase binding | - | 0.5258 | 52.58% |
| PPAR gamma | + | 0.8071 | 80.71% |
| Honey bee toxicity | - | 0.8398 | 83.98% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8962 | 89.62% |
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 | 99.85% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.28% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.24% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.22% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.75% | 90.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.57% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.70% | 91.11% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 91.06% | 90.93% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.67% | 95.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.56% | 94.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.75% | 94.75% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.66% | 93.67% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 87.44% | 89.67% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.96% | 82.69% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.83% | 85.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.70% | 90.00% |
| CHEMBL1949 | P62937 | Cyclophilin A | 85.21% | 98.57% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.83% | 99.15% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.13% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.95% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.75% | 86.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.47% | 91.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11262128 |
| LOTUS | LTS0106157 |
| wikiData | Q77385459 |