Cespitulactam K
| Internal ID | 04d32e37-33a3-4b88-8af6-12cbcdb5edf6 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (3E,5S,10S,13S)-5-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-1(16),3-dien-14-one |
| SMILES (Canonical) | CC1=CC(CC(=C)CCC2CCC3C(=C(C1)N(C3=O)CCC4=CC=C(C=C4)O)C2(C)C)O |
| SMILES (Isomeric) | C/C/1=C\[C@H](CC(=C)CC[C@@H]2CC[C@H]3C(=C(C1)N(C3=O)CCC4=CC=C(C=C4)O)C2(C)C)O |
| InChI | InChI=1S/C28H37NO3/c1-18-5-8-21-9-12-24-26(28(21,3)4)25(17-19(2)16-23(31)15-18)29(27(24)32)14-13-20-6-10-22(30)11-7-20/h6-7,10-11,16,21,23-24,30-31H,1,5,8-9,12-15,17H2,2-4H3/b19-16+/t21-,23+,24+/m1/s1 |
| InChI Key | USYVWERWVKDSSW-KXBDFOAZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H37NO3 |
| Molecular Weight | 435.60 g/mol |
| Exact Mass | 435.27734404 g/mol |
| Topological Polar Surface Area (TPSA) | 60.80 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 5.52 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| CHEMBL249635 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9886 | 98.86% |
| Caco-2 | - | 0.5971 | 59.71% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7108 | 71.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7932 | 79.32% |
| OATP1B3 inhibitior | + | 0.9409 | 94.09% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9031 | 90.31% |
| P-glycoprotein inhibitior | + | 0.7200 | 72.00% |
| P-glycoprotein substrate | + | 0.6241 | 62.41% |
| CYP3A4 substrate | + | 0.6937 | 69.37% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7891 | 78.91% |
| CYP3A4 inhibition | + | 0.6778 | 67.78% |
| CYP2C9 inhibition | - | 0.6996 | 69.96% |
| CYP2C19 inhibition | - | 0.5726 | 57.26% |
| CYP2D6 inhibition | - | 0.8063 | 80.63% |
| CYP1A2 inhibition | - | 0.6851 | 68.51% |
| CYP2C8 inhibition | + | 0.4936 | 49.36% |
| CYP inhibitory promiscuity | + | 0.6883 | 68.83% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5254 | 52.54% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9402 | 94.02% |
| Skin irritation | - | 0.7508 | 75.08% |
| Skin corrosion | - | 0.8978 | 89.78% |
| Ames mutagenesis | - | 0.7554 | 75.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7079 | 70.79% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8404 | 84.04% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7718 | 77.18% |
| Acute Oral Toxicity (c) | III | 0.6330 | 63.30% |
| Estrogen receptor binding | + | 0.7801 | 78.01% |
| Androgen receptor binding | + | 0.6781 | 67.81% |
| Thyroid receptor binding | - | 0.5494 | 54.94% |
| Glucocorticoid receptor binding | + | 0.6861 | 68.61% |
| Aromatase binding | + | 0.6007 | 60.07% |
| PPAR gamma | + | 0.6583 | 65.83% |
| Honey bee toxicity | - | 0.7643 | 76.43% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9918 | 99.18% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.53% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.40% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.02% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.91% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.94% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.22% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.57% | 95.89% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 86.99% | 95.34% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.95% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.80% | 90.71% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 86.71% | 85.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.60% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.17% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.58% | 94.45% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.08% | 97.93% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.48% | 94.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.48% | 93.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 84.39% | 96.25% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.13% | 90.93% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.92% | 97.05% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.71% | 85.14% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 81.81% | 91.96% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.24% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 24762909 |
| LOTUS | LTS0016746 |
| wikiData | Q105278609 |