5-(5-Methoxycarbonyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpentanoic acid
| Internal ID | 89b80bb0-172d-4cdf-8d7b-9f09540b3887 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | 5-(5-methoxycarbonyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H34O4/c1-14(13-18(22)23)9-11-20(3)15(2)10-12-21(4)16(19(24)25-5)7-6-8-17(20)21/h7,14-15,17H,6,8-13H2,1-5H3,(H,22,23) |
| InChI Key | RGIHYDMQKFVDLN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34O4 |
| Molecular Weight | 350.50 g/mol |
| Exact Mass | 350.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 4.83 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9823 | 98.23% |
| Caco-2 | + | 0.7346 | 73.46% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7388 | 73.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9043 | 90.43% |
| OATP1B3 inhibitior | + | 0.8298 | 82.98% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.7271 | 72.71% |
| BSEP inhibitior | + | 0.7851 | 78.51% |
| P-glycoprotein inhibitior | - | 0.6064 | 60.64% |
| P-glycoprotein substrate | - | 0.6541 | 65.41% |
| CYP3A4 substrate | + | 0.6291 | 62.91% |
| CYP2C9 substrate | - | 0.7859 | 78.59% |
| CYP2D6 substrate | - | 0.9200 | 92.00% |
| CYP3A4 inhibition | - | 0.7434 | 74.34% |
| CYP2C9 inhibition | - | 0.8984 | 89.84% |
| CYP2C19 inhibition | - | 0.9245 | 92.45% |
| CYP2D6 inhibition | - | 0.9387 | 93.87% |
| CYP1A2 inhibition | - | 0.8517 | 85.17% |
| CYP2C8 inhibition | - | 0.7118 | 71.18% |
| CYP inhibitory promiscuity | - | 0.8538 | 85.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.7212 | 72.12% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9348 | 93.48% |
| Skin irritation | - | 0.5764 | 57.64% |
| Skin corrosion | - | 0.9776 | 97.76% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7605 | 76.05% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.5843 | 58.43% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7632 | 76.32% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.4777 | 47.77% |
| Acute Oral Toxicity (c) | III | 0.7492 | 74.92% |
| Estrogen receptor binding | + | 0.7979 | 79.79% |
| Androgen receptor binding | - | 0.5219 | 52.19% |
| Thyroid receptor binding | + | 0.7580 | 75.80% |
| Glucocorticoid receptor binding | + | 0.7263 | 72.63% |
| Aromatase binding | + | 0.7763 | 77.63% |
| PPAR gamma | - | 0.5307 | 53.07% |
| Honey bee toxicity | - | 0.8176 | 81.76% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9965 | 99.65% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.32% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.56% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.70% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.18% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.84% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.24% | 97.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 86.50% | 93.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.73% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.88% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 83.52% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.11% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.87% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85080259 |
| LOTUS | LTS0125962 |
| wikiData | Q105235875 |