(1S,2S,4S,6S,12S,13S)-1-hydroxy-4,15-dimethyl-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[11.3.1.16,9.02,4]octadeca-9(18),15-diene-8,14-dione
| Internal ID | 73379e1c-6f89-4b8c-8cd4-3d9ef35ad03a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (1S,2S,4S,6S,12S,13S)-1-hydroxy-4,15-dimethyl-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[11.3.1.16,9.02,4]octadeca-9(18),15-diene-8,14-dione |
| SMILES (Canonical) | CC1=CC2(C3C(O3)(CC4C=C(CCC(C(C1=O)O2)C(=C)C)C(=O)O4)C)O |
| SMILES (Isomeric) | CC1=C[C@]2([C@@H]3[C@@](O3)(C[C@H]4C=C(CC[C@H]([C@@H](C1=O)O2)C(=C)C)C(=O)O4)C)O |
| InChI | InChI=1S/C20H24O6/c1-10(2)14-6-5-12-7-13(24-17(12)22)9-19(4)18(26-19)20(23)8-11(3)15(21)16(14)25-20/h7-8,13-14,16,18,23H,1,5-6,9H2,2-4H3/t13-,14+,16+,18+,19+,20+/m1/s1 |
| InChI Key | SMFDDGNKJZPWQS-HSZXKVLKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O6 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 85.40 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.97 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,2S,4S,6S,12S,13S)-1-hydroxy-4,15-dimethyl-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[11.3.1.16,9.02,4]octadeca-9(18),15-diene-8,14-dione](https://plantaedb.com/storage/docs/compounds/2023/11/dc00ce80-85ef-11ee-8ee7-13268bc26132.jpg "2D Structure of (1S,2S,4S,6S,12S,13S)-1-hydroxy-4,15-dimethyl-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[11.3.1.16,9.02,4]octadeca-9(18),15-diene-8,14-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9575 | 95.75% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7455 | 74.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8971 | 89.71% |
| OATP1B3 inhibitior | + | 0.9324 | 93.24% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6271 | 62.71% |
| BSEP inhibitior | - | 0.5192 | 51.92% |
| P-glycoprotein inhibitior | - | 0.6321 | 63.21% |
| P-glycoprotein substrate | - | 0.7555 | 75.55% |
| CYP3A4 substrate | + | 0.6310 | 63.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8887 | 88.87% |
| CYP3A4 inhibition | - | 0.7010 | 70.10% |
| CYP2C9 inhibition | - | 0.8867 | 88.67% |
| CYP2C19 inhibition | - | 0.9067 | 90.67% |
| CYP2D6 inhibition | - | 0.9377 | 93.77% |
| CYP1A2 inhibition | + | 0.5350 | 53.50% |
| CYP2C8 inhibition | - | 0.6290 | 62.90% |
| CYP inhibitory promiscuity | - | 0.9641 | 96.41% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4719 | 47.19% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.9279 | 92.79% |
| Skin irritation | + | 0.5578 | 55.78% |
| Skin corrosion | - | 0.8162 | 81.62% |
| Ames mutagenesis | - | 0.6070 | 60.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6314 | 63.14% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5124 | 51.24% |
| skin sensitisation | - | 0.7838 | 78.38% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5913 | 59.13% |
| Acute Oral Toxicity (c) | III | 0.4565 | 45.65% |
| Estrogen receptor binding | + | 0.7567 | 75.67% |
| Androgen receptor binding | + | 0.6949 | 69.49% |
| Thyroid receptor binding | + | 0.5796 | 57.96% |
| Glucocorticoid receptor binding | + | 0.7472 | 74.72% |
| Aromatase binding | + | 0.5365 | 53.65% |
| PPAR gamma | + | 0.7673 | 76.73% |
| Honey bee toxicity | - | 0.8350 | 83.50% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9659 | 96.59% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.82% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.44% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.86% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.00% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.06% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.17% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.41% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.98% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.83% | 93.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.62% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.51% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.40% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101860808 |
| LOTUS | LTS0261047 |
| wikiData | Q105255870 |