Lobosamide C
| Internal ID | fad89199-6826-4fd6-a9c0-eb4cb30ab8c9 |
| Taxonomy | Organic acids and derivatives > Carboximidic acids and derivatives > Carboximidic acids > Cyclic carboximidic acids |
| IUPAC Name | (9S,10S,12S,14R,15Z,26S)-10,12,14-trihydroxy-9,19,21,26-tetramethyl-1-azacyclohexacosa-3,5,7,15,17,19,21,23-octaen-2-one |
| SMILES (Canonical) | CC1CC=CC=C(C=C(C=CC=CC(CC(CC(C(C=CC=CC=CC(=O)N1)C)O)O)O)C)C |
| SMILES (Isomeric) | C[C@H]1CC=CC=C(C=C(C=C/C=C\[C@@H](C[C@@H](C[C@@H]([C@H](C=CC=CC=CC(=O)N1)C)O)O)O)C)C |
| InChI | InChI=1S/C29H41NO4/c1-22-13-9-11-16-25(4)30-29(34)18-8-6-5-7-15-24(3)28(33)21-27(32)20-26(31)17-12-10-14-23(2)19-22/h5-15,17-19,24-28,31-33H,16,20-21H2,1-4H3,(H,30,34)/b6-5?,11-9?,14-10?,15-7?,17-12-,18-8?,22-13?,23-19?/t24-,25-,26-,27-,28-/m0/s1 |
| InChI Key | QWTFNMWXRBGSIN-ZTSFYYCPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H41NO4 |
| Molecular Weight | 467.60 g/mol |
| Exact Mass | 467.30355879 g/mol |
| Topological Polar Surface Area (TPSA) | 89.80 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.62 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9743 | 97.43% |
| Caco-2 | - | 0.6318 | 63.18% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4545 | 45.45% |
| OATP2B1 inhibitior | - | 0.7092 | 70.92% |
| OATP1B1 inhibitior | + | 0.8866 | 88.66% |
| OATP1B3 inhibitior | + | 0.9432 | 94.32% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9545 | 95.45% |
| P-glycoprotein inhibitior | + | 0.6451 | 64.51% |
| P-glycoprotein substrate | + | 0.5558 | 55.58% |
| CYP3A4 substrate | + | 0.6461 | 64.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8906 | 89.06% |
| CYP3A4 inhibition | - | 0.8854 | 88.54% |
| CYP2C9 inhibition | - | 0.8647 | 86.47% |
| CYP2C19 inhibition | - | 0.8274 | 82.74% |
| CYP2D6 inhibition | - | 0.9029 | 90.29% |
| CYP1A2 inhibition | - | 0.8658 | 86.58% |
| CYP2C8 inhibition | - | 0.7637 | 76.37% |
| CYP inhibitory promiscuity | - | 0.9200 | 92.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8328 | 83.28% |
| Carcinogenicity (trinary) | Non-required | 0.5881 | 58.81% |
| Eye corrosion | - | 0.9810 | 98.10% |
| Eye irritation | - | 0.9688 | 96.88% |
| Skin irritation | - | 0.7296 | 72.96% |
| Skin corrosion | - | 0.9323 | 93.23% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9390 | 93.90% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.6030 | 60.30% |
| skin sensitisation | - | 0.8759 | 87.59% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7794 | 77.94% |
| Acute Oral Toxicity (c) | III | 0.4631 | 46.31% |
| Estrogen receptor binding | + | 0.7015 | 70.15% |
| Androgen receptor binding | - | 0.5950 | 59.50% |
| Thyroid receptor binding | + | 0.5557 | 55.57% |
| Glucocorticoid receptor binding | + | 0.5746 | 57.46% |
| Aromatase binding | - | 0.5089 | 50.89% |
| PPAR gamma | + | 0.5595 | 55.95% |
| Honey bee toxicity | - | 0.8245 | 82.45% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.7409 | 74.09% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.89% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.09% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.22% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.87% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.65% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.33% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.84% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.77% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.26% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.37% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.41% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.52% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.43% | 93.03% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.26% | 89.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.71% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.79% | 91.07% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.88% | 86.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.76% | 88.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.68% | 90.71% |
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 | 139583514 |
| LOTUS | LTS0270670 |
| wikiData | Q75063423 |