(1R,3S,4R,7S,12R)-3-hydroxy-4,12-dimethyl-8,15-dimethylidene-13,18-dioxatricyclo[10.3.2.14,7]octadecane-11,14-dione
| Internal ID | 3ccda82d-8f05-47d8-bfb5-0134c00a1565 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,3S,4R,7S,12R)-3-hydroxy-4,12-dimethyl-8,15-dimethylidene-13,18-dioxatricyclo[10.3.2.14,7]octadecane-11,14-dione |
| SMILES (Canonical) | CC12CCC(O1)C(=C)CCC(=O)C3(CCC(CC2O)C(=C)C(=O)O3)C |
| SMILES (Isomeric) | C[C@]12CC[C@H](O1)C(=C)CCC(=O)[C@]3(CC[C@H](C[C@@H]2O)C(=C)C(=O)O3)C |
| InChI | InChI=1S/C20H28O5/c1-12-5-6-16(21)19(3)9-7-14(13(2)18(23)25-19)11-17(22)20(4)10-8-15(12)24-20/h14-15,17,22H,1-2,5-11H2,3-4H3/t14-,15+,17+,19-,20-/m1/s1 |
| InChI Key | JRJSOBGKLKAGAW-IBMXSDLOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O5 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.86 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,3S,4R,7S,12R)-3-hydroxy-4,12-dimethyl-8,15-dimethylidene-13,18-dioxatricyclo[10.3.2.14,7]octadecane-11,14-dione](https://plantaedb.com/storage/docs/compounds/2023/11/5346f2c0-8573-11ee-b32d-b98ff9e76d67.jpg "2D Structure of (1R,3S,4R,7S,12R)-3-hydroxy-4,12-dimethyl-8,15-dimethylidene-13,18-dioxatricyclo[10.3.2.14,7]octadecane-11,14-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9759 | 97.59% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7179 | 71.79% |
| OATP2B1 inhibitior | - | 0.8633 | 86.33% |
| OATP1B1 inhibitior | + | 0.9010 | 90.10% |
| OATP1B3 inhibitior | + | 0.8958 | 89.58% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5842 | 58.42% |
| BSEP inhibitior | - | 0.7969 | 79.69% |
| P-glycoprotein inhibitior | - | 0.7214 | 72.14% |
| P-glycoprotein substrate | - | 0.7957 | 79.57% |
| CYP3A4 substrate | + | 0.6480 | 64.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8774 | 87.74% |
| CYP3A4 inhibition | - | 0.7758 | 77.58% |
| CYP2C9 inhibition | - | 0.8520 | 85.20% |
| CYP2C19 inhibition | - | 0.8358 | 83.58% |
| CYP2D6 inhibition | - | 0.9399 | 93.99% |
| CYP1A2 inhibition | - | 0.5540 | 55.40% |
| CYP2C8 inhibition | - | 0.6472 | 64.72% |
| CYP inhibitory promiscuity | - | 0.9771 | 97.71% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5384 | 53.84% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.8424 | 84.24% |
| Skin irritation | + | 0.5309 | 53.09% |
| Skin corrosion | - | 0.8785 | 87.85% |
| Ames mutagenesis | - | 0.6519 | 65.19% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5543 | 55.43% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6158 | 61.58% |
| skin sensitisation | - | 0.7870 | 78.70% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.6245 | 62.45% |
| Acute Oral Toxicity (c) | III | 0.4082 | 40.82% |
| Estrogen receptor binding | + | 0.8336 | 83.36% |
| Androgen receptor binding | + | 0.5937 | 59.37% |
| Thyroid receptor binding | + | 0.5985 | 59.85% |
| Glucocorticoid receptor binding | + | 0.8472 | 84.72% |
| Aromatase binding | + | 0.6088 | 60.88% |
| PPAR gamma | - | 0.5451 | 54.51% |
| Honey bee toxicity | - | 0.8568 | 85.68% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9861 | 98.61% |
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 | 97.15% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.10% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.70% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.16% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.77% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.38% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.11% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.45% | 93.04% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.07% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.63% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.41% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.12% | 97.25% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.38% | 93.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.55% | 92.94% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.49% | 95.38% |
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 | 56951040 |
| LOTUS | LTS0037687 |
| wikiData | Q105133944 |