2-Hydroxy-1,10-dimethyl-5,14-dimethylidene-7,18-dioxatricyclo[13.2.1.04,8]octadec-10-en-6-one
| Internal ID | e20a0067-732e-429d-9601-80ec4bf6ac41 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 2-hydroxy-1,10-dimethyl-5,14-dimethylidene-7,18-dioxatricyclo[13.2.1.04,8]octadec-10-en-6-one |
| SMILES (Canonical) | CC1=CCCC(=C)C2CCC(O2)(C(CC3C(C1)OC(=O)C3=C)O)C |
| SMILES (Isomeric) | CC1=CCCC(=C)C2CCC(O2)(C(CC3C(C1)OC(=O)C3=C)O)C |
| InChI | InChI=1S/C20H28O4/c1-12-6-5-7-13(2)16-8-9-20(4,24-16)18(21)11-15-14(3)19(22)23-17(15)10-12/h6,15-18,21H,2-3,5,7-11H2,1,4H3 |
| InChI Key | HNHDPFYELJZTEZ-UHFFFAOYSA-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) | 55.80 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.46 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 2-Hydroxy-1,10-dimethyl-5,14-dimethylidene-7,18-dioxatricyclo[13.2.1.04,8]octadec-10-en-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-hydroxy-110-dimethyl-514-dimethylidene-718-dioxatricyclo1321048octadec-10-en-6-one.jpg "2D Structure of 2-Hydroxy-1,10-dimethyl-5,14-dimethylidene-7,18-dioxatricyclo[13.2.1.04,8]octadec-10-en-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9844 | 98.44% |
| Caco-2 | + | 0.5572 | 55.72% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7173 | 71.73% |
| OATP2B1 inhibitior | - | 0.8627 | 86.27% |
| OATP1B1 inhibitior | + | 0.9049 | 90.49% |
| OATP1B3 inhibitior | + | 0.8919 | 89.19% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6071 | 60.71% |
| BSEP inhibitior | - | 0.7894 | 78.94% |
| P-glycoprotein inhibitior | - | 0.7150 | 71.50% |
| P-glycoprotein substrate | - | 0.8276 | 82.76% |
| CYP3A4 substrate | + | 0.6407 | 64.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8358 | 83.58% |
| CYP3A4 inhibition | - | 0.8053 | 80.53% |
| CYP2C9 inhibition | - | 0.9081 | 90.81% |
| CYP2C19 inhibition | - | 0.8495 | 84.95% |
| CYP2D6 inhibition | - | 0.9412 | 94.12% |
| CYP1A2 inhibition | + | 0.5061 | 50.61% |
| CYP2C8 inhibition | + | 0.4757 | 47.57% |
| CYP inhibitory promiscuity | - | 0.9659 | 96.59% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5260 | 52.60% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.9210 | 92.10% |
| Skin irritation | + | 0.5721 | 57.21% |
| Skin corrosion | - | 0.8941 | 89.41% |
| Ames mutagenesis | - | 0.6719 | 67.19% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3908 | 39.08% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6711 | 67.11% |
| skin sensitisation | - | 0.7638 | 76.38% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.6127 | 61.27% |
| Acute Oral Toxicity (c) | III | 0.4644 | 46.44% |
| Estrogen receptor binding | + | 0.8344 | 83.44% |
| Androgen receptor binding | + | 0.5999 | 59.99% |
| Thyroid receptor binding | + | 0.5876 | 58.76% |
| Glucocorticoid receptor binding | + | 0.9357 | 93.57% |
| Aromatase binding | + | 0.6940 | 69.40% |
| PPAR gamma | + | 0.5684 | 56.84% |
| Honey bee toxicity | - | 0.8121 | 81.21% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9777 | 97.77% |
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 | 95.95% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.28% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.03% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.86% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.52% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.88% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.54% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.76% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.48% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.38% | 96.61% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.41% | 93.03% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.13% | 96.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.50% | 96.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.82% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.29% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.64% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.58% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75180703 |
| LOTUS | LTS0268275 |
| wikiData | Q105030871 |