Dendronpholide L
| Internal ID | e4610d4c-671b-437a-ad84-d2c4cab967f5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | ethyl 2-[(1R,2R,5R,7S,8S,11S,12R)-11-acetyloxy-2,7,8-trihydroxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadecan-5-yl]prop-2-enoate |
| SMILES (Canonical) | CCOC(=O)C(=C)C1CCC(C2CCC(O2)(C(CCC(C(C1)O)(C)O)OC(=O)C)C)(C)O |
| SMILES (Isomeric) | CCOC(=O)C(=C)[C@@H]1CC[C@@]([C@H]2CC[C@@](O2)([C@H](CC[C@]([C@H](C1)O)(C)O)OC(=O)C)C)(C)O |
| InChI | InChI=1S/C24H40O8/c1-7-30-21(27)15(2)17-8-11-23(5,29)19-10-13-24(6,32-19)20(31-16(3)25)9-12-22(4,28)18(26)14-17/h17-20,26,28-29H,2,7-14H2,1,3-6H3/t17-,18+,19-,20+,22+,23-,24-/m1/s1 |
| InChI Key | LLASBBKHEICHEF-LHVTWODGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H40O8 |
| Molecular Weight | 456.60 g/mol |
| Exact Mass | 456.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.42 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9738 | 97.38% |
| Caco-2 | - | 0.5651 | 56.51% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7650 | 76.50% |
| OATP2B1 inhibitior | - | 0.8616 | 86.16% |
| OATP1B1 inhibitior | + | 0.9170 | 91.70% |
| OATP1B3 inhibitior | + | 0.9551 | 95.51% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7292 | 72.92% |
| BSEP inhibitior | + | 0.6879 | 68.79% |
| P-glycoprotein inhibitior | - | 0.5372 | 53.72% |
| P-glycoprotein substrate | - | 0.6870 | 68.70% |
| CYP3A4 substrate | + | 0.7069 | 70.69% |
| CYP2C9 substrate | - | 0.8150 | 81.50% |
| CYP2D6 substrate | - | 0.8872 | 88.72% |
| CYP3A4 inhibition | + | 0.7607 | 76.07% |
| CYP2C9 inhibition | - | 0.6333 | 63.33% |
| CYP2C19 inhibition | - | 0.6964 | 69.64% |
| CYP2D6 inhibition | - | 0.9138 | 91.38% |
| CYP1A2 inhibition | - | 0.6182 | 61.82% |
| CYP2C8 inhibition | - | 0.5584 | 55.84% |
| CYP inhibitory promiscuity | - | 0.9025 | 90.25% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6271 | 62.71% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9185 | 91.85% |
| Skin irritation | + | 0.5821 | 58.21% |
| Skin corrosion | - | 0.9368 | 93.68% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4637 | 46.37% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6316 | 63.16% |
| skin sensitisation | - | 0.8925 | 89.25% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5504 | 55.04% |
| Acute Oral Toxicity (c) | III | 0.4690 | 46.90% |
| Estrogen receptor binding | + | 0.8270 | 82.70% |
| Androgen receptor binding | + | 0.5773 | 57.73% |
| Thyroid receptor binding | + | 0.5482 | 54.82% |
| Glucocorticoid receptor binding | + | 0.7683 | 76.83% |
| Aromatase binding | + | 0.7660 | 76.60% |
| PPAR gamma | + | 0.5915 | 59.15% |
| Honey bee toxicity | - | 0.7367 | 73.67% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5055 | 50.55% |
| Fish aquatic toxicity | + | 0.9927 | 99.27% |
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 | 96.40% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.34% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.60% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.62% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.28% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.17% | 97.79% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.13% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.10% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.40% | 90.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.97% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.03% | 100.00% |
| CHEMBL204 | P00734 | Thrombin | 85.30% | 96.01% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.18% | 97.21% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.50% | 92.62% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.24% | 96.61% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.15% | 91.24% |
| CHEMBL5028 | O14672 | ADAM10 | 84.13% | 97.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.20% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.09% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.05% | 95.89% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.89% | 95.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.70% | 89.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.26% | 97.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.14% | 96.21% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.08% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102395383 |
| LOTUS | LTS0034842 |
| wikiData | Q105153394 |