5,8,12-Trihydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-3-en-15-one
| Internal ID | da48f625-63e9-42a1-9b6c-237554428132 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 5,8,12-trihydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-3-en-15-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H34O5/c1-13-6-7-15-12-17(25-18(22)14(15)2)20(4,24)10-5-9-19(3,23)11-8-16(13)21/h6,14-17,21,23-24H,5,7-12H2,1-4H3 |
| InChI Key | HMIGUDSITFEJTO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H34O5 |
| Molecular Weight | 354.50 g/mol |
| Exact Mass | 354.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.72 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 5,8,12-Trihydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-3-en-15-one](https://plantaedb.com/storage/docs/compounds/2023/11/5812-trihydroxy-481216-tetramethyl-14-oxabicyclo1131heptadec-3-en-15-one.jpg "2D Structure of 5,8,12-Trihydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-3-en-15-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9658 | 96.58% |
| Caco-2 | + | 0.6597 | 65.97% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7434 | 74.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9108 | 91.08% |
| OATP1B3 inhibitior | + | 0.9460 | 94.60% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6821 | 68.21% |
| BSEP inhibitior | - | 0.5576 | 55.76% |
| P-glycoprotein inhibitior | - | 0.7817 | 78.17% |
| P-glycoprotein substrate | - | 0.7176 | 71.76% |
| CYP3A4 substrate | + | 0.6227 | 62.27% |
| CYP2C9 substrate | - | 0.8070 | 80.70% |
| CYP2D6 substrate | - | 0.8660 | 86.60% |
| CYP3A4 inhibition | - | 0.8223 | 82.23% |
| CYP2C9 inhibition | - | 0.9405 | 94.05% |
| CYP2C19 inhibition | - | 0.8732 | 87.32% |
| CYP2D6 inhibition | - | 0.9469 | 94.69% |
| CYP1A2 inhibition | - | 0.6717 | 67.17% |
| CYP2C8 inhibition | - | 0.8518 | 85.18% |
| CYP inhibitory promiscuity | - | 0.9741 | 97.41% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6596 | 65.96% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9585 | 95.85% |
| Skin irritation | + | 0.6402 | 64.02% |
| Skin corrosion | - | 0.9323 | 93.23% |
| Ames mutagenesis | - | 0.6954 | 69.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5105 | 51.05% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6857 | 68.57% |
| skin sensitisation | - | 0.7028 | 70.28% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.4552 | 45.52% |
| Acute Oral Toxicity (c) | III | 0.5457 | 54.57% |
| Estrogen receptor binding | + | 0.8148 | 81.48% |
| Androgen receptor binding | - | 0.5462 | 54.62% |
| Thyroid receptor binding | + | 0.6373 | 63.73% |
| Glucocorticoid receptor binding | + | 0.8203 | 82.03% |
| Aromatase binding | + | 0.5682 | 56.82% |
| PPAR gamma | - | 0.5196 | 51.96% |
| Honey bee toxicity | - | 0.8408 | 84.08% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9451 | 94.51% |
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 | 94.03% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.32% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.08% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.89% | 94.75% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 90.58% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.44% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.13% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.24% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.56% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.25% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.69% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.25% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.13% | 96.43% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.53% | 91.07% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.43% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.33% | 96.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.00% | 90.71% |
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 | 163104294 |
| LOTUS | LTS0181371 |
| wikiData | Q105030523 |