7-Hydroxy-5,6,8a-trimethyl-5-[2-(3-oxo-2,6-dioxabicyclo[3.1.0]hexan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
| Internal ID | e5ab3899-31f4-4f31-a8ea-0a1028c07876 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 7-hydroxy-5,6,8a-trimethyl-5-[2-(3-oxo-2,6-dioxabicyclo[3.1.0]hexan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O6/c1-10-13(21)9-20(3)12(16(22)23)5-4-6-14(20)19(10,2)8-7-11-15-18(25-15)26-17(11)24/h5,10-11,13-15,18,21H,4,6-9H2,1-3H3,(H,22,23) |
| InChI Key | PMMSZUFGIVTEBM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O6 |
| Molecular Weight | 364.40 g/mol |
| Exact Mass | 364.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 96.40 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.50 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 7-Hydroxy-5,6,8a-trimethyl-5-[2-(3-oxo-2,6-dioxabicyclo[3.1.0]hexan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b5a6bef0-8353-11ee-9748-df7db881bf25.jpg "2D Structure of 7-Hydroxy-5,6,8a-trimethyl-5-[2-(3-oxo-2,6-dioxabicyclo[3.1.0]hexan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9527 | 95.27% |
| Caco-2 | - | 0.5436 | 54.36% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7390 | 73.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8737 | 87.37% |
| OATP1B3 inhibitior | + | 0.9627 | 96.27% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6021 | 60.21% |
| BSEP inhibitior | - | 0.6590 | 65.90% |
| P-glycoprotein inhibitior | - | 0.7646 | 76.46% |
| P-glycoprotein substrate | - | 0.6262 | 62.62% |
| CYP3A4 substrate | + | 0.5987 | 59.87% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8898 | 88.98% |
| CYP3A4 inhibition | - | 0.5581 | 55.81% |
| CYP2C9 inhibition | - | 0.9158 | 91.58% |
| CYP2C19 inhibition | - | 0.9296 | 92.96% |
| CYP2D6 inhibition | - | 0.9486 | 94.86% |
| CYP1A2 inhibition | - | 0.8110 | 81.10% |
| CYP2C8 inhibition | - | 0.7422 | 74.22% |
| CYP inhibitory promiscuity | - | 0.9390 | 93.90% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Danger | 0.4662 | 46.62% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9431 | 94.31% |
| Skin irritation | + | 0.6653 | 66.53% |
| Skin corrosion | - | 0.8932 | 89.32% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6536 | 65.36% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5309 | 53.09% |
| skin sensitisation | - | 0.8411 | 84.11% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.6608 | 66.08% |
| Acute Oral Toxicity (c) | I | 0.6912 | 69.12% |
| Estrogen receptor binding | + | 0.8552 | 85.52% |
| Androgen receptor binding | + | 0.5684 | 56.84% |
| Thyroid receptor binding | + | 0.5688 | 56.88% |
| Glucocorticoid receptor binding | + | 0.7778 | 77.78% |
| Aromatase binding | + | 0.7429 | 74.29% |
| PPAR gamma | + | 0.5190 | 51.90% |
| Honey bee toxicity | - | 0.8580 | 85.80% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9775 | 97.75% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.60% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.23% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.86% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.40% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.52% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.98% | 93.00% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 84.12% | 88.84% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.71% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.10% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.39% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.22% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.98% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.94% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14807582 |
| LOTUS | LTS0142775 |
| wikiData | Q105211598 |