6,9-Dihydroxy-6-(methoxymethyl)-2,10-dimethyl-12-propan-2-yl-15-oxatetracyclo[7.5.1.03,7.010,13]pentadeca-7,12-dien-11-one
| Internal ID | f4d0c98e-8992-4f1b-bcda-ddd11cfe024d |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | 6,9-dihydroxy-6-(methoxymethyl)-2,10-dimethyl-12-propan-2-yl-15-oxatetracyclo[7.5.1.03,7.010,13]pentadeca-7,12-dien-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H30O5/c1-11(2)17-14-8-16-12(3)13-6-7-20(23,10-25-5)15(13)9-21(24,26-16)19(14,4)18(17)22/h9,11-13,16,23-24H,6-8,10H2,1-5H3 |
| InChI Key | CXFHESAIKJRWBJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O5 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 2.37 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 6,9-Dihydroxy-6-(methoxymethyl)-2,10-dimethyl-12-propan-2-yl-15-oxatetracyclo[7.5.1.03,7.010,13]pentadeca-7,12-dien-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/b3f02410-86f7-11ee-a16c-013a3261e986.jpg "2D Structure of 6,9-Dihydroxy-6-(methoxymethyl)-2,10-dimethyl-12-propan-2-yl-15-oxatetracyclo[7.5.1.03,7.010,13]pentadeca-7,12-dien-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9752 | 97.52% |
| Caco-2 | + | 0.8226 | 82.26% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7946 | 79.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8574 | 85.74% |
| OATP1B3 inhibitior | + | 0.9297 | 92.97% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6792 | 67.92% |
| BSEP inhibitior | - | 0.4907 | 49.07% |
| P-glycoprotein inhibitior | - | 0.7468 | 74.68% |
| P-glycoprotein substrate | - | 0.5790 | 57.90% |
| CYP3A4 substrate | + | 0.6567 | 65.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8705 | 87.05% |
| CYP3A4 inhibition | - | 0.8023 | 80.23% |
| CYP2C9 inhibition | - | 0.6310 | 63.10% |
| CYP2C19 inhibition | - | 0.7828 | 78.28% |
| CYP2D6 inhibition | - | 0.9331 | 93.31% |
| CYP1A2 inhibition | - | 0.6948 | 69.48% |
| CYP2C8 inhibition | - | 0.6326 | 63.26% |
| CYP inhibitory promiscuity | - | 0.9476 | 94.76% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6165 | 61.65% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9496 | 94.96% |
| Skin irritation | - | 0.6131 | 61.31% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.7024 | 70.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4239 | 42.39% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5376 | 53.76% |
| skin sensitisation | - | 0.8447 | 84.47% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.5837 | 58.37% |
| Acute Oral Toxicity (c) | III | 0.4026 | 40.26% |
| Estrogen receptor binding | + | 0.7694 | 76.94% |
| Androgen receptor binding | + | 0.6587 | 65.87% |
| Thyroid receptor binding | + | 0.7489 | 74.89% |
| Glucocorticoid receptor binding | + | 0.7757 | 77.57% |
| Aromatase binding | + | 0.5793 | 57.93% |
| PPAR gamma | + | 0.5403 | 54.03% |
| Honey bee toxicity | - | 0.7932 | 79.32% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9226 | 92.26% |
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 | 97.26% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.51% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.99% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.94% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.76% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.08% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.63% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.67% | 97.14% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.39% | 98.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.03% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.90% | 94.80% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.48% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.49% | 96.77% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.27% | 95.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.10% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.01% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.80% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.45% | 92.62% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.03% | 97.79% |
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 | 162814875 |
| LOTUS | LTS0006502 |
| wikiData | Q103818137 |