Nanolobatin C
| Internal ID | d0967e47-23fd-495a-bad0-b08c44fefbea |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [5-[(1S,4S,6S,10R,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-5-oxopentan-2-yl] acetate |
| SMILES (Canonical) | CC(CCC(=O)C1(CC2C1CCC3(C(O3)CCC2=C)C)C)OC(=O)C |
| SMILES (Isomeric) | CC(CCC(=O)[C@]1(C[C@@H]2[C@@H]1CC[C@]3([C@@H](O3)CCC2=C)C)C)OC(=O)C |
| InChI | InChI=1S/C21H32O4/c1-13-6-9-19-21(5,25-19)11-10-17-16(13)12-20(17,4)18(23)8-7-14(2)24-15(3)22/h14,16-17,19H,1,6-12H2,2-5H3/t14?,16-,17-,19-,20-,21-/m0/s1 |
| InChI Key | XGYBYMODODSAGE-QNOZUNMKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H32O4 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 55.90 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 4.22 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| CHEMBL467820 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9762 | 97.62% |
| Caco-2 | + | 0.5066 | 50.66% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5697 | 56.97% |
| OATP2B1 inhibitior | - | 0.8635 | 86.35% |
| OATP1B1 inhibitior | + | 0.8903 | 89.03% |
| OATP1B3 inhibitior | + | 0.9199 | 91.99% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7513 | 75.13% |
| P-glycoprotein inhibitior | - | 0.5059 | 50.59% |
| P-glycoprotein substrate | - | 0.7022 | 70.22% |
| CYP3A4 substrate | + | 0.6892 | 68.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8585 | 85.85% |
| CYP3A4 inhibition | - | 0.5210 | 52.10% |
| CYP2C9 inhibition | - | 0.5513 | 55.13% |
| CYP2C19 inhibition | - | 0.5588 | 55.88% |
| CYP2D6 inhibition | - | 0.9301 | 93.01% |
| CYP1A2 inhibition | + | 0.6070 | 60.70% |
| CYP2C8 inhibition | - | 0.6819 | 68.19% |
| CYP inhibitory promiscuity | - | 0.8547 | 85.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.6464 | 64.64% |
| Eye corrosion | - | 0.9503 | 95.03% |
| Eye irritation | - | 0.9163 | 91.63% |
| Skin irritation | - | 0.5685 | 56.85% |
| Skin corrosion | - | 0.9573 | 95.73% |
| Ames mutagenesis | - | 0.7354 | 73.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5972 | 59.72% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5851 | 58.51% |
| skin sensitisation | + | 0.5147 | 51.47% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6407 | 64.07% |
| Acute Oral Toxicity (c) | III | 0.7332 | 73.32% |
| Estrogen receptor binding | + | 0.6800 | 68.00% |
| Androgen receptor binding | + | 0.6120 | 61.20% |
| Thyroid receptor binding | + | 0.6151 | 61.51% |
| Glucocorticoid receptor binding | + | 0.7738 | 77.38% |
| Aromatase binding | + | 0.5372 | 53.72% |
| PPAR gamma | - | 0.5490 | 54.90% |
| Honey bee toxicity | - | 0.7379 | 73.79% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5555 | 55.55% |
| Fish aquatic toxicity | + | 0.9905 | 99.05% |
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 | 98.36% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.76% | 97.25% |
| CHEMBL240 | Q12809 | HERG | 95.91% | 89.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.68% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.99% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.25% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.95% | 98.95% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.93% | 89.05% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.50% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.45% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.04% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.91% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.21% | 95.89% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.13% | 98.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.82% | 97.28% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.19% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.01% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.98% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.26% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.23% | 92.62% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.17% | 89.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.11% | 95.50% |
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 | 11302505 |
| LOTUS | LTS0142336 |
| wikiData | Q105327907 |