13-Hydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxylic acid
| Internal ID | 031c12c3-a898-4c7d-8213-d7324858ae9f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 13-hydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H22O5/c1-9-6-18-8-19(9,23)4-3-12(18)11-5-10-7-17(2,16(22)24-10)13(11)14(18)15(20)21/h5,10,12-14,23H,1,3-4,6-8H2,2H3,(H,20,21) |
| InChI Key | VLTQADXREMVNJX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22O5 |
| Molecular Weight | 330.40 g/mol |
| Exact Mass | 330.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 2.06 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 13-Hydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/dd4bbac0-85af-11ee-917d-ebf2b29fce59.jpg "2D Structure of 13-Hydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9849 | 98.49% |
| Caco-2 | + | 0.6016 | 60.16% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8231 | 82.31% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.8758 | 87.58% |
| OATP1B3 inhibitior | + | 0.9333 | 93.33% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6092 | 60.92% |
| BSEP inhibitior | - | 0.9719 | 97.19% |
| P-glycoprotein inhibitior | - | 0.9106 | 91.06% |
| P-glycoprotein substrate | - | 0.7888 | 78.88% |
| CYP3A4 substrate | + | 0.6278 | 62.78% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8664 | 86.64% |
| CYP3A4 inhibition | - | 0.7871 | 78.71% |
| CYP2C9 inhibition | - | 0.8820 | 88.20% |
| CYP2C19 inhibition | - | 0.8750 | 87.50% |
| CYP2D6 inhibition | - | 0.9241 | 92.41% |
| CYP1A2 inhibition | - | 0.7682 | 76.82% |
| CYP2C8 inhibition | - | 0.7516 | 75.16% |
| CYP inhibitory promiscuity | - | 0.9346 | 93.46% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4669 | 46.69% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.9386 | 93.86% |
| Skin irritation | - | 0.5571 | 55.71% |
| Skin corrosion | - | 0.9119 | 91.19% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7003 | 70.03% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6908 | 69.08% |
| skin sensitisation | - | 0.7707 | 77.07% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5272 | 52.72% |
| Acute Oral Toxicity (c) | IV | 0.4499 | 44.99% |
| Estrogen receptor binding | + | 0.8187 | 81.87% |
| Androgen receptor binding | + | 0.6444 | 64.44% |
| Thyroid receptor binding | + | 0.5578 | 55.78% |
| Glucocorticoid receptor binding | + | 0.8098 | 80.98% |
| Aromatase binding | + | 0.6131 | 61.31% |
| PPAR gamma | - | 0.5826 | 58.26% |
| Honey bee toxicity | - | 0.9239 | 92.39% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9936 | 99.36% |
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 | 94.64% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.39% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.75% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.97% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.24% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.18% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.02% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.94% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.71% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.04% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.50% | 93.04% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.50% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.26% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.96% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.31% | 97.25% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.11% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162918831 |
| LOTUS | LTS0250934 |
| wikiData | Q105288688 |