Clavulatriene B
| Internal ID | f1c0f87b-d49a-47cf-b45e-7842d5edbe82 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S,4aR)-1,4a-dimethyl-7-(6-methylhept-5-en-2-ylidene)-1,2,3,4,5,6-hexahydronaphthalene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32/c1-15(2)8-6-9-16(3)18-11-13-20(5)12-7-10-17(4)19(20)14-18/h8,14,17H,6-7,9-13H2,1-5H3/t17-,20+/m0/s1 |
| InChI Key | MACUVGBXPCFOPD-FXAWDEMLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H32 |
| Molecular Weight | 272.50 g/mol |
| Exact Mass | 272.250401021 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 6.60 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | + | 0.9151 | 91.51% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.5535 | 55.35% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.8752 | 87.52% |
| OATP1B3 inhibitior | + | 0.9083 | 90.83% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9324 | 93.24% |
| P-glycoprotein inhibitior | - | 0.6664 | 66.64% |
| P-glycoprotein substrate | - | 0.7912 | 79.12% |
| CYP3A4 substrate | + | 0.5610 | 56.10% |
| CYP2C9 substrate | - | 0.7985 | 79.85% |
| CYP2D6 substrate | - | 0.7625 | 76.25% |
| CYP3A4 inhibition | - | 0.8807 | 88.07% |
| CYP2C9 inhibition | - | 0.6740 | 67.40% |
| CYP2C19 inhibition | - | 0.6061 | 60.61% |
| CYP2D6 inhibition | - | 0.9233 | 92.33% |
| CYP1A2 inhibition | - | 0.8232 | 82.32% |
| CYP2C8 inhibition | - | 0.7206 | 72.06% |
| CYP inhibitory promiscuity | + | 0.5271 | 52.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.4936 | 49.36% |
| Eye corrosion | - | 0.9406 | 94.06% |
| Eye irritation | - | 0.7421 | 74.21% |
| Skin irritation | - | 0.6887 | 68.87% |
| Skin corrosion | - | 0.9499 | 94.99% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8441 | 84.41% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6421 | 64.21% |
| skin sensitisation | + | 0.8470 | 84.70% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8608 | 86.08% |
| Acute Oral Toxicity (c) | III | 0.7520 | 75.20% |
| Estrogen receptor binding | - | 0.6456 | 64.56% |
| Androgen receptor binding | + | 0.6539 | 65.39% |
| Thyroid receptor binding | + | 0.6719 | 67.19% |
| Glucocorticoid receptor binding | - | 0.5100 | 51.00% |
| Aromatase binding | - | 0.6175 | 61.75% |
| PPAR gamma | + | 0.6418 | 64.18% |
| Honey bee toxicity | - | 0.8695 | 86.95% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.22% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.13% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.74% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.27% | 90.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.93% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.79% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.22% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.77% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.78% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.38% | 97.09% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 85.74% | 95.52% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.15% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.51% | 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 | 139587793 |
| LOTUS | LTS0274639 |
| wikiData | Q77574250 |