Labiatin E
| Internal ID | 6ad888ca-1e50-4900-b075-5233674a411f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids |
| IUPAC Name | [(1R,2S,3S,4S,6R,7R,8R,9R,12S)-3,9-diacetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] acetate |
| SMILES (Canonical) | CC(C)C1CC(C(C2C1C3C(CCC(C(=C)CC2O3)O)(C)OC(=O)C)(C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC(C)[C@H]1C[C@@H]([C@@]([C@H]2[C@@H]1[C@@H]3[C@](CC[C@@H](C(=C)C[C@H]2O3)O)(C)OC(=O)C)(C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C26H40O8/c1-13(2)18-12-21(31-15(4)27)26(8,34-17(6)29)23-20-11-14(3)19(30)9-10-25(7,33-16(5)28)24(32-20)22(18)23/h13,18-24,30H,3,9-12H2,1-2,4-8H3/t18-,19+,20-,21+,22-,23-,24-,25-,26-/m1/s1 |
| InChI Key | ZRFWYDWQAADALN-LABTTXFKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H40O8 |
| Molecular Weight | 480.60 g/mol |
| Exact Mass | 480.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.34 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| CHEMBL1928375 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | - | 0.6333 | 63.33% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7621 | 76.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8584 | 85.84% |
| OATP1B3 inhibitior | - | 0.2760 | 27.60% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.6625 | 66.25% |
| P-glycoprotein inhibitior | + | 0.6620 | 66.20% |
| P-glycoprotein substrate | - | 0.5973 | 59.73% |
| CYP3A4 substrate | + | 0.6902 | 69.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8400 | 84.00% |
| CYP3A4 inhibition | - | 0.5228 | 52.28% |
| CYP2C9 inhibition | - | 0.6896 | 68.96% |
| CYP2C19 inhibition | - | 0.7621 | 76.21% |
| CYP2D6 inhibition | - | 0.9544 | 95.44% |
| CYP1A2 inhibition | - | 0.6324 | 63.24% |
| CYP2C8 inhibition | - | 0.5754 | 57.54% |
| CYP inhibitory promiscuity | - | 0.9603 | 96.03% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6030 | 60.30% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9081 | 90.81% |
| Skin irritation | + | 0.5682 | 56.82% |
| Skin corrosion | - | 0.8983 | 89.83% |
| Ames mutagenesis | - | 0.5370 | 53.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5254 | 52.54% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6552 | 65.52% |
| skin sensitisation | - | 0.7521 | 75.21% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.7636 | 76.36% |
| Acute Oral Toxicity (c) | I | 0.3357 | 33.57% |
| Estrogen receptor binding | + | 0.8611 | 86.11% |
| Androgen receptor binding | + | 0.6507 | 65.07% |
| Thyroid receptor binding | + | 0.6188 | 61.88% |
| Glucocorticoid receptor binding | + | 0.7764 | 77.64% |
| Aromatase binding | + | 0.7871 | 78.71% |
| PPAR gamma | + | 0.5870 | 58.70% |
| Honey bee toxicity | - | 0.6993 | 69.93% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5255 | 52.55% |
| Fish aquatic toxicity | + | 0.9935 | 99.35% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.57% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.22% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.67% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.94% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.26% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.77% | 97.25% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.70% | 94.08% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.38% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.23% | 89.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.07% | 89.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.83% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.56% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.48% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.85% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.37% | 92.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.44% | 90.17% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 82.14% | 94.97% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.32% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.29% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.13% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.03% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.32% | 93.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.32% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.11% | 95.56% |
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 | 21575370 |
| LOTUS | LTS0104316 |
| wikiData | Q105381941 |