Cladiellaperoxide
| Internal ID | 7f479722-f0a3-4655-b7b5-09a8607801a9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids |
| IUPAC Name | (1R,2R,6R,7R,8R,9R,12S)-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,12-diol |
| SMILES (Canonical) | CC(C)C1CCC(=C)C2C1C3C(CCC(C(=C)CC2O3)O)(C)O |
| SMILES (Isomeric) | CC(C)[C@H]1CCC(=C)[C@H]2[C@@H]1[C@@H]3[C@](CC[C@@H](C(=C)C[C@H]2O3)O)(C)O |
| InChI | InChI=1S/C20H32O3/c1-11(2)14-7-6-12(3)17-16-10-13(4)15(21)8-9-20(5,22)19(23-16)18(14)17/h11,14-19,21-22H,3-4,6-10H2,1-2,5H3/t14-,15+,16-,17-,18-,19-,20-/m1/s1 |
| InChI Key | KIZAKRQUJAYYGA-UVIHBWEYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H32O3 |
| Molecular Weight | 320.50 g/mol |
| Exact Mass | 320.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.46 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| CHEMBL464327 |
| NSC749599 |
| NSC-749599 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.6002 | 60.02% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5834 | 58.34% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.9086 | 90.86% |
| OATP1B3 inhibitior | + | 0.9068 | 90.68% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.9628 | 96.28% |
| P-glycoprotein inhibitior | - | 0.8147 | 81.47% |
| P-glycoprotein substrate | - | 0.6850 | 68.50% |
| CYP3A4 substrate | + | 0.6003 | 60.03% |
| CYP2C9 substrate | - | 0.7768 | 77.68% |
| CYP2D6 substrate | - | 0.7159 | 71.59% |
| CYP3A4 inhibition | - | 0.6705 | 67.05% |
| CYP2C9 inhibition | - | 0.8717 | 87.17% |
| CYP2C19 inhibition | - | 0.8184 | 81.84% |
| CYP2D6 inhibition | - | 0.9331 | 93.31% |
| CYP1A2 inhibition | - | 0.6842 | 68.42% |
| CYP2C8 inhibition | - | 0.8675 | 86.75% |
| CYP inhibitory promiscuity | - | 0.7997 | 79.97% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5770 | 57.70% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.7947 | 79.47% |
| Skin irritation | + | 0.4915 | 49.15% |
| Skin corrosion | - | 0.9231 | 92.31% |
| Ames mutagenesis | - | 0.6270 | 62.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5259 | 52.59% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6469 | 64.69% |
| skin sensitisation | - | 0.5761 | 57.61% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6423 | 64.23% |
| Acute Oral Toxicity (c) | I | 0.3382 | 33.82% |
| Estrogen receptor binding | + | 0.7375 | 73.75% |
| Androgen receptor binding | + | 0.6016 | 60.16% |
| Thyroid receptor binding | + | 0.7243 | 72.43% |
| Glucocorticoid receptor binding | + | 0.8155 | 81.55% |
| Aromatase binding | - | 0.5114 | 51.14% |
| PPAR gamma | + | 0.5791 | 57.91% |
| Honey bee toxicity | - | 0.8951 | 89.51% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9733 | 97.33% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.28% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.62% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.38% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.83% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.80% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.45% | 90.17% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.24% | 96.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.36% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.74% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.68% | 97.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.20% | 95.93% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.68% | 98.03% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.63% | 95.89% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 81.20% | 99.43% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.81% | 98.46% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.76% | 93.04% |
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 | 10567735 |
| LOTUS | LTS0067695 |
| wikiData | Q105141747 |