Lobosamide B
| Internal ID | e4dcaf25-d4ab-4aca-9138-f9aa35a44b39 |
| Taxonomy | Organic acids and derivatives > Carboximidic acids and derivatives > Carboximidic acids > Cyclic carboximidic acids |
| IUPAC Name | (9S,10R,11R,12S,14R,15E,26S)-10,11,12,14-tetrahydroxy-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(C(C(C(C=CC=CC=CC(=O)N1)C)O)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@H]([C@@H]([C@H](C=CC=CC=CC(=O)N1)C)O)O)O)O)C)C |
| InChI | InChI=1S/C29H41NO5/c1-21-13-9-11-16-24(4)30-27(33)18-8-6-5-7-15-23(3)28(34)29(35)26(32)20-25(31)17-12-10-14-22(2)19-21/h5-15,17-19,23-26,28-29,31-32,34-35H,16,20H2,1-4H3,(H,30,33)/b6-5?,11-9?,14-10?,15-7?,17-12+,18-8?,21-13?,22-19?/t23-,24-,25-,26-,28+,29+/m0/s1 |
| InChI Key | OXBKRYKWMRJSMZ-LLGQQDJPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H41NO5 |
| Molecular Weight | 483.60 g/mol |
| Exact Mass | 483.29847341 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.59 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9144 | 91.44% |
| Caco-2 | - | 0.7328 | 73.28% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4595 | 45.95% |
| OATP2B1 inhibitior | - | 0.7091 | 70.91% |
| OATP1B1 inhibitior | + | 0.8762 | 87.62% |
| OATP1B3 inhibitior | + | 0.9435 | 94.35% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9004 | 90.04% |
| P-glycoprotein inhibitior | + | 0.5764 | 57.64% |
| P-glycoprotein substrate | + | 0.5665 | 56.65% |
| CYP3A4 substrate | + | 0.6496 | 64.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8877 | 88.77% |
| CYP3A4 inhibition | - | 0.9407 | 94.07% |
| CYP2C9 inhibition | - | 0.9082 | 90.82% |
| CYP2C19 inhibition | - | 0.8923 | 89.23% |
| CYP2D6 inhibition | - | 0.9069 | 90.69% |
| CYP1A2 inhibition | - | 0.9054 | 90.54% |
| CYP2C8 inhibition | - | 0.7311 | 73.11% |
| CYP inhibitory promiscuity | - | 0.9689 | 96.89% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5979 | 59.79% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | - | 0.9682 | 96.82% |
| Skin irritation | - | 0.7511 | 75.11% |
| Skin corrosion | - | 0.9351 | 93.51% |
| Ames mutagenesis | + | 0.5746 | 57.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9293 | 92.93% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.6478 | 64.78% |
| skin sensitisation | - | 0.8706 | 87.06% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8121 | 81.21% |
| Acute Oral Toxicity (c) | III | 0.4915 | 49.15% |
| Estrogen receptor binding | + | 0.7005 | 70.05% |
| Androgen receptor binding | - | 0.5645 | 56.45% |
| Thyroid receptor binding | + | 0.5666 | 56.66% |
| Glucocorticoid receptor binding | + | 0.5820 | 58.20% |
| Aromatase binding | - | 0.5401 | 54.01% |
| PPAR gamma | + | 0.5750 | 57.50% |
| Honey bee toxicity | - | 0.8292 | 82.92% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.8360 | 83.60% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.05% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.84% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.46% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.25% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.90% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.15% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.87% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.86% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.71% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.37% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.66% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.54% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.37% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.99% | 89.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.38% | 91.24% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.37% | 89.67% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 81.80% | 91.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.92% | 85.14% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.69% | 86.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.65% | 91.07% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.57% | 88.56% |
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 | 139587378 |
| LOTUS | LTS0119627 |
| wikiData | Q77564648 |