5-(2-(Furan-3-YL)ethyl)-8A-(hydroxymethyl)-5,6-dimethyl-3,4,4A,6,7,8-hexahydronaphthalene-1-carboxylic acid
| Internal ID | 81c3f1b9-9476-49a7-a8fb-7ae02e4d83bc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | 5-[2-(furan-3-yl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid |
| SMILES (Canonical) | CC1CCC2(C(C1(C)CCC3=COC=C3)CCC=C2C(=O)O)CO |
| SMILES (Isomeric) | CC1CCC2(C(C1(C)CCC3=COC=C3)CCC=C2C(=O)O)CO |
| InChI | InChI=1S/C20H28O4/c1-14-6-10-20(13-21)16(18(22)23)4-3-5-17(20)19(14,2)9-7-15-8-11-24-12-15/h4,8,11-12,14,17,21H,3,5-7,9-10,13H2,1-2H3,(H,22,23) |
| InChI Key | PHKSUFCCGLWIMC-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 70.70 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.05 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| MEGxp0_001847 |
| CHEBI:181297 |
| NCGC00385272-01 |
| 5-[2-(uran-3-yl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9870 | 98.70% |
| Caco-2 | + | 0.7472 | 74.72% |
| Blood Brain Barrier | + | 0.5855 | 58.55% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6785 | 67.85% |
| OATP2B1 inhibitior | - | 0.8625 | 86.25% |
| OATP1B1 inhibitior | + | 0.7248 | 72.48% |
| OATP1B3 inhibitior | + | 0.9150 | 91.50% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5673 | 56.73% |
| BSEP inhibitior | - | 0.5071 | 50.71% |
| P-glycoprotein inhibitior | - | 0.8224 | 82.24% |
| P-glycoprotein substrate | - | 0.7450 | 74.50% |
| CYP3A4 substrate | + | 0.6094 | 60.94% |
| CYP2C9 substrate | - | 0.7908 | 79.08% |
| CYP2D6 substrate | - | 0.9001 | 90.01% |
| CYP3A4 inhibition | + | 0.6721 | 67.21% |
| CYP2C9 inhibition | - | 0.7401 | 74.01% |
| CYP2C19 inhibition | - | 0.7308 | 73.08% |
| CYP2D6 inhibition | - | 0.8606 | 86.06% |
| CYP1A2 inhibition | - | 0.6048 | 60.48% |
| CYP2C8 inhibition | + | 0.5415 | 54.15% |
| CYP inhibitory promiscuity | + | 0.5524 | 55.24% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6023 | 60.23% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9332 | 93.32% |
| Skin irritation | - | 0.7333 | 73.33% |
| Skin corrosion | - | 0.9637 | 96.37% |
| Ames mutagenesis | - | 0.7511 | 75.11% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3672 | 36.72% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5723 | 57.23% |
| skin sensitisation | - | 0.7555 | 75.55% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6024 | 60.24% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5527 | 55.27% |
| Acute Oral Toxicity (c) | III | 0.6056 | 60.56% |
| Estrogen receptor binding | + | 0.7840 | 78.40% |
| Androgen receptor binding | + | 0.6343 | 63.43% |
| Thyroid receptor binding | + | 0.6047 | 60.47% |
| Glucocorticoid receptor binding | + | 0.7220 | 72.20% |
| Aromatase binding | + | 0.7673 | 76.73% |
| PPAR gamma | + | 0.5949 | 59.49% |
| Honey bee toxicity | - | 0.9002 | 90.02% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.33% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.69% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.83% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.21% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.46% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.10% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.59% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.34% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.77% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.06% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.55% | 95.89% |
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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| PubChem | 12310371 |
| LOTUS | LTS0224852 |
| wikiData | Q105209031 |