6,7-Dihydroxy-4,8,11-trimethyl-15-propan-2-yl-12-oxabicyclo[9.4.0]pentadeca-4,8,14-trien-13-one
| Internal ID | b692dfe0-ff90-448a-a735-445707a8da42 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | 6,7-dihydroxy-4,8,11-trimethyl-15-propan-2-yl-12-oxabicyclo[9.4.0]pentadeca-4,8,14-trien-13-one |
| SMILES (Canonical) | CC1=CC(C(C(=CCC2(C(CC1)C(=CC(=O)O2)C(C)C)C)C)O)O |
| SMILES (Isomeric) | CC1=CC(C(C(=CCC2(C(CC1)C(=CC(=O)O2)C(C)C)C)C)O)O |
| InChI | InChI=1S/C20H30O4/c1-12(2)15-11-18(22)24-20(5)9-8-14(4)19(23)17(21)10-13(3)6-7-16(15)20/h8,10-12,16-17,19,21,23H,6-7,9H2,1-5H3 |
| InChI Key | LEHBPHLHJODCFQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O4 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 3.30 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 6,7-Dihydroxy-4,8,11-trimethyl-15-propan-2-yl-12-oxabicyclo[9.4.0]pentadeca-4,8,14-trien-13-one](https://plantaedb.com/storage/docs/compounds/2023/11/67-dihydroxy-4811-trimethyl-15-propan-2-yl-12-oxabicyclo940pentadeca-4814-trien-13-one.jpg "2D Structure of 6,7-Dihydroxy-4,8,11-trimethyl-15-propan-2-yl-12-oxabicyclo[9.4.0]pentadeca-4,8,14-trien-13-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9183 | 91.83% |
| Caco-2 | + | 0.7684 | 76.84% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7828 | 78.28% |
| OATP2B1 inhibitior | - | 0.8610 | 86.10% |
| OATP1B1 inhibitior | + | 0.8862 | 88.62% |
| OATP1B3 inhibitior | + | 0.9539 | 95.39% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.6606 | 66.06% |
| P-glycoprotein inhibitior | - | 0.6844 | 68.44% |
| P-glycoprotein substrate | - | 0.7092 | 70.92% |
| CYP3A4 substrate | + | 0.6128 | 61.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8908 | 89.08% |
| CYP3A4 inhibition | - | 0.8503 | 85.03% |
| CYP2C9 inhibition | - | 0.9109 | 91.09% |
| CYP2C19 inhibition | - | 0.8497 | 84.97% |
| CYP2D6 inhibition | - | 0.9285 | 92.85% |
| CYP1A2 inhibition | - | 0.5819 | 58.19% |
| CYP2C8 inhibition | - | 0.7892 | 78.92% |
| CYP inhibitory promiscuity | - | 0.9638 | 96.38% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6848 | 68.48% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9636 | 96.36% |
| Skin irritation | + | 0.5724 | 57.24% |
| Skin corrosion | - | 0.9259 | 92.59% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7587 | 75.87% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5908 | 59.08% |
| skin sensitisation | - | 0.6195 | 61.95% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6322 | 63.22% |
| Acute Oral Toxicity (c) | III | 0.5992 | 59.92% |
| Estrogen receptor binding | - | 0.5608 | 56.08% |
| Androgen receptor binding | - | 0.5161 | 51.61% |
| Thyroid receptor binding | + | 0.5778 | 57.78% |
| Glucocorticoid receptor binding | + | 0.6932 | 69.32% |
| Aromatase binding | + | 0.5283 | 52.83% |
| PPAR gamma | - | 0.5859 | 58.59% |
| Honey bee toxicity | - | 0.7721 | 77.21% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9723 | 97.23% |
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 | 97.19% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.87% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.30% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.56% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.72% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.63% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.83% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.51% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.40% | 96.77% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 87.26% | 86.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.22% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.32% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.30% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.49% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.98% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.94% | 93.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.92% | 96.43% |
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 | 162814210 |
| LOTUS | LTS0061753 |
| wikiData | Q104170868 |