Lobarialide C
| Internal ID | 06e88103-0dce-48a2-8c2e-4a244207808d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives |
| IUPAC Name | (1S,5R,6R,9R,10R,13R,14S,20R,23R)-23-hydroxy-1,6,9,14-tetramethyl-10-propan-2-yl-21-oxahexacyclo[18.2.1.02,18.05,17.06,14.09,13]tricosa-2(18),16-dien-22-one |
| SMILES (Canonical) | CC(C)C1CCC2C1(CCC3(C2(CC=C4C3CCC5=C4CC6C(C5(C(=O)O6)C)O)C)C)C |
| SMILES (Isomeric) | CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC=C4[C@@H]3CCC5=C4C[C@@H]6[C@@H]([C@]5(C(=O)O6)C)O)C)C)C |
| InChI | InChI=1S/C29H42O3/c1-16(2)19-9-10-23-26(19,3)13-14-27(4)20-7-8-21-18(17(20)11-12-28(23,27)5)15-22-24(30)29(21,6)25(31)32-22/h11,16,19-20,22-24,30H,7-10,12-15H2,1-6H3/t19-,20+,22-,23-,24+,26-,27-,28+,29+/m1/s1 |
| InChI Key | FXKXNIOLULILLQ-RYCAHVNLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H42O3 |
| Molecular Weight | 438.60 g/mol |
| Exact Mass | 438.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 6.21 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | - | 0.5375 | 53.75% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7423 | 74.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8715 | 87.15% |
| OATP1B3 inhibitior | + | 0.9189 | 91.89% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.6293 | 62.93% |
| P-glycoprotein inhibitior | - | 0.5202 | 52.02% |
| P-glycoprotein substrate | - | 0.6469 | 64.69% |
| CYP3A4 substrate | + | 0.6499 | 64.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8314 | 83.14% |
| CYP3A4 inhibition | - | 0.7808 | 78.08% |
| CYP2C9 inhibition | - | 0.7075 | 70.75% |
| CYP2C19 inhibition | - | 0.5442 | 54.42% |
| CYP2D6 inhibition | - | 0.9429 | 94.29% |
| CYP1A2 inhibition | + | 0.5432 | 54.32% |
| CYP2C8 inhibition | - | 0.7329 | 73.29% |
| CYP inhibitory promiscuity | - | 0.8673 | 86.73% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4968 | 49.68% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9438 | 94.38% |
| Skin irritation | + | 0.5483 | 54.83% |
| Skin corrosion | - | 0.9165 | 91.65% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6574 | 65.74% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7373 | 73.73% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6052 | 60.52% |
| Acute Oral Toxicity (c) | III | 0.5140 | 51.40% |
| Estrogen receptor binding | + | 0.7874 | 78.74% |
| Androgen receptor binding | + | 0.7104 | 71.04% |
| Thyroid receptor binding | + | 0.7297 | 72.97% |
| Glucocorticoid receptor binding | + | 0.8344 | 83.44% |
| Aromatase binding | + | 0.6484 | 64.84% |
| PPAR gamma | + | 0.6618 | 66.18% |
| Honey bee toxicity | - | 0.7130 | 71.30% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9934 | 99.34% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.31% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.29% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.88% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.77% | 95.56% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 94.27% | 96.76% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.73% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.77% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.52% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.56% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.78% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.18% | 93.04% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.12% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.70% | 97.09% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 85.82% | 95.69% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.79% | 96.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.58% | 97.14% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.53% | 92.88% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.52% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.10% | 96.77% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.96% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.61% | 99.23% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.11% | 95.71% |
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 | 139586122 |
| LOTUS | LTS0112529 |
| wikiData | Q77499368 |