14-(Hydroxymethyl)-3,10,12,16-tetramethyl-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icos-4-ene-4-carboxylic acid
| Internal ID | 9ad4ad23-4e33-4342-8311-5d93d5c01b7e |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | 14-(hydroxymethyl)-3,10,12,16-tetramethyl-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icos-4-ene-4-carboxylic acid |
| SMILES (Canonical) | CC1CCCC2C=C(C(CC23C4C(C(=O)C(C(O4)C(C1)C)CO)(C(=O)O3)C)C)C(=O)O |
| SMILES (Isomeric) | CC1CCCC2C=C(C(CC23C4C(C(=O)C(C(O4)C(C1)C)CO)(C(=O)O3)C)C)C(=O)O |
| InChI | InChI=1S/C24H34O7/c1-12-6-5-7-15-9-16(20(27)28)14(3)10-24(15)21-23(4,22(29)31-24)19(26)17(11-25)18(30-21)13(2)8-12/h9,12-15,17-18,21,25H,5-8,10-11H2,1-4H3,(H,27,28) |
| InChI Key | HGKUHIRTTIFEDN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H34O7 |
| Molecular Weight | 434.50 g/mol |
| Exact Mass | 434.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 2.75 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 14-(Hydroxymethyl)-3,10,12,16-tetramethyl-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icos-4-ene-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/fd28bd50-8007-11ee-947e-2771486ff9ec.jpg "2D Structure of 14-(Hydroxymethyl)-3,10,12,16-tetramethyl-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icos-4-ene-4-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9257 | 92.57% |
| Caco-2 | - | 0.5384 | 53.84% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8433 | 84.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8341 | 83.41% |
| OATP1B3 inhibitior | + | 0.9612 | 96.12% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5729 | 57.29% |
| BSEP inhibitior | + | 0.7611 | 76.11% |
| P-glycoprotein inhibitior | - | 0.5953 | 59.53% |
| P-glycoprotein substrate | - | 0.5348 | 53.48% |
| CYP3A4 substrate | + | 0.6469 | 64.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8952 | 89.52% |
| CYP3A4 inhibition | - | 0.7534 | 75.34% |
| CYP2C9 inhibition | - | 0.9485 | 94.85% |
| CYP2C19 inhibition | - | 0.9603 | 96.03% |
| CYP2D6 inhibition | - | 0.9576 | 95.76% |
| CYP1A2 inhibition | - | 0.8447 | 84.47% |
| CYP2C8 inhibition | - | 0.5920 | 59.20% |
| CYP inhibitory promiscuity | - | 0.9094 | 90.94% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Danger | 0.5493 | 54.93% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9669 | 96.69% |
| Skin irritation | + | 0.6936 | 69.36% |
| Skin corrosion | - | 0.9284 | 92.84% |
| Ames mutagenesis | - | 0.5524 | 55.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4164 | 41.64% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.9221 | 92.21% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6407 | 64.07% |
| Acute Oral Toxicity (c) | III | 0.5732 | 57.32% |
| Estrogen receptor binding | + | 0.7675 | 76.75% |
| Androgen receptor binding | + | 0.6670 | 66.70% |
| Thyroid receptor binding | - | 0.4913 | 49.13% |
| Glucocorticoid receptor binding | + | 0.7497 | 74.97% |
| Aromatase binding | + | 0.6401 | 64.01% |
| PPAR gamma | + | 0.5277 | 52.77% |
| Honey bee toxicity | - | 0.8562 | 85.62% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9691 | 96.91% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.71% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.63% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.34% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.81% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.27% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.87% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.65% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.15% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.72% | 92.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.42% | 93.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.57% | 93.04% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.71% | 89.63% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.64% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.44% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.03% | 91.19% |
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 | 74413145 |
| LOTUS | LTS0239080 |
| wikiData | Q104167823 |