Lobatamide C
| Internal ID | a1bb216b-8f67-41a1-8f5c-45e6b01c6dc0 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (E,4Z)-N-[(E)-3-[(9E)-11,19-dihydroxy-8,12-dimethyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H32N2O8/c1-18-11-13-20-7-4-9-23(31)26(20)27(34)37-21(17-25(33)36-19(2)12-14-22(18)30)8-5-15-28-24(32)10-6-16-29-35-3/h4-7,9-12,14-16,19,21-22,30-31H,8,13,17H2,1-3H3,(H,28,32)/b10-6+,14-12+,15-5+,18-11?,29-16- |
| InChI Key | JYHIHHYYXXKTTJ-HPPATNPVSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C27H32N2O8 |
| Molecular Weight | 512.60 g/mol |
| Exact Mass | 512.21586598 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.87 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| NSC692911 |
| NSC-692911 |
| (E,4Z)-N-[(E)-3-[(9E)-11,19-dihydroxy-8,12-dimethyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8527 | 85.27% |
| Caco-2 | - | 0.8163 | 81.63% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5831 | 58.31% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.8193 | 81.93% |
| OATP1B3 inhibitior | + | 0.9255 | 92.55% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9882 | 98.82% |
| P-glycoprotein inhibitior | + | 0.7895 | 78.95% |
| P-glycoprotein substrate | + | 0.6270 | 62.70% |
| CYP3A4 substrate | + | 0.7048 | 70.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8617 | 86.17% |
| CYP3A4 inhibition | + | 0.5996 | 59.96% |
| CYP2C9 inhibition | - | 0.5864 | 58.64% |
| CYP2C19 inhibition | - | 0.6574 | 65.74% |
| CYP2D6 inhibition | - | 0.8901 | 89.01% |
| CYP1A2 inhibition | - | 0.7020 | 70.20% |
| CYP2C8 inhibition | + | 0.6387 | 63.87% |
| CYP inhibitory promiscuity | - | 0.7509 | 75.09% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7393 | 73.93% |
| Carcinogenicity (trinary) | Non-required | 0.5561 | 55.61% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.9591 | 95.91% |
| Skin irritation | - | 0.7730 | 77.30% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | + | 0.5072 | 50.72% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6657 | 66.57% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5552 | 55.52% |
| skin sensitisation | - | 0.8350 | 83.50% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5835 | 58.35% |
| Acute Oral Toxicity (c) | III | 0.5533 | 55.33% |
| Estrogen receptor binding | + | 0.7707 | 77.07% |
| Androgen receptor binding | + | 0.6694 | 66.94% |
| Thyroid receptor binding | + | 0.6297 | 62.97% |
| Glucocorticoid receptor binding | + | 0.7170 | 71.70% |
| Aromatase binding | - | 0.6522 | 65.22% |
| PPAR gamma | + | 0.7226 | 72.26% |
| Honey bee toxicity | - | 0.7297 | 72.97% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9472 | 94.72% |
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 | 98.34% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.81% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.82% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.72% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.28% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.65% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.87% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.60% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.80% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.05% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.09% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.24% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.08% | 93.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.84% | 96.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.46% | 93.99% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.86% | 93.03% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.99% | 93.40% |
| CHEMBL5028 | O14672 | ADAM10 | 80.73% | 97.50% |
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 | 6519828 |
| LOTUS | LTS0164951 |
| wikiData | Q105137004 |