cespitulactam H
| Internal ID | 564a44e7-bf6b-453f-85ae-2ae3219c2d8d |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (1R,3E,5S,10R)-5-hydroxy-3,15,17,17-tetramethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one |
| SMILES (Canonical) | CC1=CC(CC(=C)CCC2CCC3=C(C2(C)C)C(C1)N(C3=O)C)O |
| SMILES (Isomeric) | C/C/1=C\[C@H](CC(=C)CC[C@@H]2CCC3=C(C2(C)C)[C@@H](C1)N(C3=O)C)O |
| InChI | InChI=1S/C21H31NO2/c1-13-6-7-15-8-9-17-19(21(15,3)4)18(22(5)20(17)24)12-14(2)11-16(23)10-13/h11,15-16,18,23H,1,6-10,12H2,2-5H3/b14-11+/t15-,16+,18-/m1/s1 |
| InChI Key | FAECNZSNKREOBT-RRXMBOSASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H31NO2 |
| Molecular Weight | 329.50 g/mol |
| Exact Mass | 329.235479232 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 4.00 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| (1R,3E,5S,10R)-5-hydroxy-3,15,17,17-tetramethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one |
| (1R,3E,5S,10R)-5-hydroxy-3,15,17,17-tetramethyl-7-methylidene-15-azatricyclo(8.5.2.013,16)heptadeca-3,13(16)-dien-14-one |
| RefChem:124660 |
| CHEMBL401649 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | + | 0.7385 | 73.85% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4620 | 46.20% |
| OATP2B1 inhibitior | - | 0.8632 | 86.32% |
| OATP1B1 inhibitior | + | 0.8947 | 89.47% |
| OATP1B3 inhibitior | + | 0.9380 | 93.80% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.5535 | 55.35% |
| P-glycoprotein inhibitior | - | 0.7895 | 78.95% |
| P-glycoprotein substrate | - | 0.7119 | 71.19% |
| CYP3A4 substrate | + | 0.6350 | 63.50% |
| CYP2C9 substrate | - | 0.7842 | 78.42% |
| CYP2D6 substrate | - | 0.8643 | 86.43% |
| CYP3A4 inhibition | - | 0.7249 | 72.49% |
| CYP2C9 inhibition | - | 0.7149 | 71.49% |
| CYP2C19 inhibition | - | 0.6218 | 62.18% |
| CYP2D6 inhibition | - | 0.8545 | 85.45% |
| CYP1A2 inhibition | - | 0.6630 | 66.30% |
| CYP2C8 inhibition | - | 0.8967 | 89.67% |
| CYP inhibitory promiscuity | - | 0.7665 | 76.65% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5499 | 54.99% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | - | 0.9276 | 92.76% |
| Skin irritation | - | 0.6982 | 69.82% |
| Skin corrosion | - | 0.8401 | 84.01% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3846 | 38.46% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6232 | 62.32% |
| skin sensitisation | - | 0.8228 | 82.28% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.4702 | 47.02% |
| Acute Oral Toxicity (c) | III | 0.5756 | 57.56% |
| Estrogen receptor binding | + | 0.6976 | 69.76% |
| Androgen receptor binding | - | 0.5602 | 56.02% |
| Thyroid receptor binding | + | 0.5888 | 58.88% |
| Glucocorticoid receptor binding | + | 0.7915 | 79.15% |
| Aromatase binding | + | 0.6435 | 64.35% |
| PPAR gamma | + | 0.6066 | 60.66% |
| Honey bee toxicity | - | 0.8476 | 84.76% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8706 | 87.06% |
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 | 95.99% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.44% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.02% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.45% | 93.03% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.97% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.56% | 97.25% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.99% | 90.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.97% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.82% | 97.05% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.69% | 85.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.13% | 93.04% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.25% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.07% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.94% | 96.43% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.70% | 86.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.69% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.75% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.49% | 93.40% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.38% | 90.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24762908 |
| LOTUS | LTS0216677 |
| wikiData | Q104992198 |