(1R,4R,6R,10S,13S)-13-(hydroxymethyl)-4-methyl-9-methylidene-13-[(1E)-4-methylpenta-1,3-dienyl]-5,12-dioxatricyclo[8.3.0.04,6]tridecan-11-one
| Internal ID | f4004f66-ea93-4519-9091-9fd8bc3aabd3 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (1R,4R,6R,10S,13S)-13-(hydroxymethyl)-4-methyl-9-methylidene-13-[(1E)-4-methylpenta-1,3-dienyl]-5,12-dioxatricyclo[8.3.0.04,6]tridecan-11-one |
| SMILES (Canonical) | CC(=CC=CC1(C2CCC3(C(O3)CCC(=C)C2C(=O)O1)C)CO)C |
| SMILES (Isomeric) | CC(=C/C=C/[C@]1([C@@H]2CC[C@@]3([C@H](O3)CCC(=C)[C@H]2C(=O)O1)C)CO)C |
| InChI | InChI=1S/C20H28O4/c1-13(2)6-5-10-20(12-21)15-9-11-19(4)16(23-19)8-7-14(3)17(15)18(22)24-20/h5-6,10,15-17,21H,3,7-9,11-12H2,1-2,4H3/b10-5+/t15-,16-,17-,19-,20-/m1/s1 |
| InChI Key | JYBJATPZXXGWRQ-UNSDZURXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 59.10 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.32 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1R,4R,6R,10S,13S)-13-(hydroxymethyl)-4-methyl-9-methylidene-13-[(1E)-4-methylpenta-1,3-dienyl]-5,12-dioxatricyclo[8.3.0.04,6]tridecan-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/31c2f860-8596-11ee-9f40-bb18635a688f.jpg "2D Structure of (1R,4R,6R,10S,13S)-13-(hydroxymethyl)-4-methyl-9-methylidene-13-[(1E)-4-methylpenta-1,3-dienyl]-5,12-dioxatricyclo[8.3.0.04,6]tridecan-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9644 | 96.44% |
| Caco-2 | + | 0.6501 | 65.01% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6879 | 68.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8745 | 87.45% |
| OATP1B3 inhibitior | + | 0.9315 | 93.15% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7469 | 74.69% |
| P-glycoprotein inhibitior | - | 0.8020 | 80.20% |
| P-glycoprotein substrate | - | 0.7450 | 74.50% |
| CYP3A4 substrate | + | 0.6804 | 68.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8741 | 87.41% |
| CYP3A4 inhibition | - | 0.7345 | 73.45% |
| CYP2C9 inhibition | - | 0.7379 | 73.79% |
| CYP2C19 inhibition | - | 0.8106 | 81.06% |
| CYP2D6 inhibition | - | 0.9061 | 90.61% |
| CYP1A2 inhibition | - | 0.6306 | 63.06% |
| CYP2C8 inhibition | - | 0.6770 | 67.70% |
| CYP inhibitory promiscuity | - | 0.9234 | 92.34% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5307 | 53.07% |
| Eye corrosion | - | 0.9783 | 97.83% |
| Eye irritation | - | 0.9676 | 96.76% |
| Skin irritation | - | 0.5897 | 58.97% |
| Skin corrosion | - | 0.9313 | 93.13% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5085 | 50.85% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6214 | 62.14% |
| skin sensitisation | - | 0.7449 | 74.49% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6059 | 60.59% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5564 | 55.64% |
| Acute Oral Toxicity (c) | III | 0.6936 | 69.36% |
| Estrogen receptor binding | + | 0.8777 | 87.77% |
| Androgen receptor binding | + | 0.6611 | 66.11% |
| Thyroid receptor binding | + | 0.6826 | 68.26% |
| Glucocorticoid receptor binding | + | 0.8767 | 87.67% |
| Aromatase binding | + | 0.7031 | 70.31% |
| PPAR gamma | + | 0.6633 | 66.33% |
| Honey bee toxicity | - | 0.7931 | 79.31% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9548 | 95.48% |
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 | 95.06% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.53% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.63% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.34% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.65% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.13% | 89.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.35% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.92% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.02% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.88% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.41% | 98.95% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 83.18% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.22% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.13% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.70% | 96.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.34% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162885546 |
| LOTUS | LTS0205004 |
| wikiData | Q105136903 |