Clavatustide B
| Internal ID | b9249bfa-7e52-475b-b463-a57a543d36e6 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolide lactams |
| IUPAC Name | (15R)-15-benzyl-13-methyl-16-oxa-2,10,13-triazatricyclo[16.4.0.04,9]docosa-1(22),4,6,8,18,20-hexaene-3,11,14,17-tetrone |
| SMILES (Canonical) | CN1CC(=O)NC2=CC=CC=C2C(=O)NC3=CC=CC=C3C(=O)OC(C1=O)CC4=CC=CC=C4 |
| SMILES (Isomeric) | CN1CC(=O)NC2=CC=CC=C2C(=O)NC3=CC=CC=C3C(=O)O[C@@H](C1=O)CC4=CC=CC=C4 |
| InChI | InChI=1S/C26H23N3O5/c1-29-16-23(30)27-20-13-7-5-11-18(20)24(31)28-21-14-8-6-12-19(21)26(33)34-22(25(29)32)15-17-9-3-2-4-10-17/h2-14,22H,15-16H2,1H3,(H,27,30)(H,28,31)/t22-/m1/s1 |
| InChI Key | RMBRIHHFOHNDLL-JOCHJYFZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H23N3O5 |
| Molecular Weight | 457.50 g/mol |
| Exact Mass | 457.16377084 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.12 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 1581723-72-9 |
| (15R)-15-benzyl-13-methyl-16-oxa-2,10,13-triazatricyclo[16.4.0.04,9]docosa-1(22),4,6,8,18,20-hexaene-3,11,14,17-tetrone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7426 | 74.26% |
| Caco-2 | - | 0.6138 | 61.38% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.4265 | 42.65% |
| OATP2B1 inhibitior | - | 0.7188 | 71.88% |
| OATP1B1 inhibitior | + | 0.9029 | 90.29% |
| OATP1B3 inhibitior | + | 0.9241 | 92.41% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8832 | 88.32% |
| P-glycoprotein inhibitior | + | 0.7929 | 79.29% |
| P-glycoprotein substrate | - | 0.5508 | 55.08% |
| CYP3A4 substrate | + | 0.6201 | 62.01% |
| CYP2C9 substrate | + | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.8607 | 86.07% |
| CYP3A4 inhibition | - | 0.7721 | 77.21% |
| CYP2C9 inhibition | + | 0.6085 | 60.85% |
| CYP2C19 inhibition | + | 0.6219 | 62.19% |
| CYP2D6 inhibition | - | 0.9065 | 90.65% |
| CYP1A2 inhibition | - | 0.5790 | 57.90% |
| CYP2C8 inhibition | - | 0.8233 | 82.33% |
| CYP inhibitory promiscuity | - | 0.6335 | 63.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6192 | 61.92% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9793 | 97.93% |
| Skin irritation | - | 0.8035 | 80.35% |
| Skin corrosion | - | 0.9487 | 94.87% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8680 | 86.80% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8885 | 88.85% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.6467 | 64.67% |
| Acute Oral Toxicity (c) | III | 0.6851 | 68.51% |
| Estrogen receptor binding | - | 0.5632 | 56.32% |
| Androgen receptor binding | + | 0.7781 | 77.81% |
| Thyroid receptor binding | - | 0.6179 | 61.79% |
| Glucocorticoid receptor binding | + | 0.6150 | 61.50% |
| Aromatase binding | - | 0.7040 | 70.40% |
| PPAR gamma | + | 0.6047 | 60.47% |
| Honey bee toxicity | - | 0.8837 | 88.37% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.7697 | 76.97% |
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 | 98.86% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.92% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.37% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.40% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.64% | 86.33% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 89.48% | 85.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.86% | 90.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.62% | 97.64% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 84.42% | 92.67% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.16% | 85.14% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.50% | 96.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.13% | 90.00% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 81.58% | 95.48% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.49% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.20% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.86% | 93.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.57% | 95.83% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.31% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.26% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139583980 |
| LOTUS | LTS0140158 |
| wikiData | Q75070116 |