5'-[2-[2,2-Dimethyl-4-methylidene-3-[2-(2-oxooxolan-3-ylidene)ethyl]cyclohexyl]ethyl]-1-hydroxy-5,7,7-trimethylspiro[3,6-dioxabicyclo[3.2.1]octane-4,2'-oxane]-2-one
| Internal ID | 0b347da3-226d-4792-af80-131545065d58 |
| Taxonomy | Organoheterocyclic compounds > Dioxepanes > 1,4-dioxepanes |
| IUPAC Name | 5'-[2-[2,2-dimethyl-4-methylidene-3-[2-(2-oxooxolan-3-ylidene)ethyl]cyclohexyl]ethyl]-1-hydroxy-5,7,7-trimethylspiro[3,6-dioxabicyclo[3.2.1]octane-4,2'-oxane]-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O7/c1-19-7-10-22(26(2,3)23(19)12-9-21-14-16-34-24(21)31)11-8-20-13-15-30(35-17-20)28(6)18-29(33,25(32)36-30)27(4,5)37-28/h9,20,22-23,33H,1,7-8,10-18H2,2-6H3 |
| InChI Key | FJNJPTOXWIZSBH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O7 |
| Molecular Weight | 516.70 g/mol |
| Exact Mass | 516.30870374 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 5.01 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 5'-[2-[2,2-Dimethyl-4-methylidene-3-[2-(2-oxooxolan-3-ylidene)ethyl]cyclohexyl]ethyl]-1-hydroxy-5,7,7-trimethylspiro[3,6-dioxabicyclo[3.2.1]octane-4,2'-oxane]-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/b935ebb0-807e-11ee-8556-a709187ce930.jpg "2D Structure of 5'-[2-[2,2-Dimethyl-4-methylidene-3-[2-(2-oxooxolan-3-ylidene)ethyl]cyclohexyl]ethyl]-1-hydroxy-5,7,7-trimethylspiro[3,6-dioxabicyclo[3.2.1]octane-4,2'-oxane]-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9380 | 93.80% |
| Caco-2 | - | 0.6820 | 68.20% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7772 | 77.72% |
| OATP2B1 inhibitior | - | 0.5713 | 57.13% |
| OATP1B1 inhibitior | + | 0.8532 | 85.32% |
| OATP1B3 inhibitior | + | 0.9145 | 91.45% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.7934 | 79.34% |
| P-glycoprotein inhibitior | + | 0.7008 | 70.08% |
| P-glycoprotein substrate | + | 0.5168 | 51.68% |
| CYP3A4 substrate | + | 0.7006 | 70.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8768 | 87.68% |
| CYP3A4 inhibition | - | 0.7586 | 75.86% |
| CYP2C9 inhibition | - | 0.8401 | 84.01% |
| CYP2C19 inhibition | - | 0.8921 | 89.21% |
| CYP2D6 inhibition | - | 0.9460 | 94.60% |
| CYP1A2 inhibition | - | 0.8865 | 88.65% |
| CYP2C8 inhibition | + | 0.6628 | 66.28% |
| CYP inhibitory promiscuity | - | 0.9813 | 98.13% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5390 | 53.90% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9144 | 91.44% |
| Skin irritation | - | 0.5166 | 51.66% |
| Skin corrosion | - | 0.9181 | 91.81% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5864 | 58.64% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5836 | 58.36% |
| skin sensitisation | - | 0.8218 | 82.18% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6505 | 65.05% |
| Acute Oral Toxicity (c) | III | 0.4381 | 43.81% |
| Estrogen receptor binding | + | 0.6520 | 65.20% |
| Androgen receptor binding | + | 0.7544 | 75.44% |
| Thyroid receptor binding | + | 0.6305 | 63.05% |
| Glucocorticoid receptor binding | + | 0.7496 | 74.96% |
| Aromatase binding | + | 0.7265 | 72.65% |
| PPAR gamma | + | 0.5744 | 57.44% |
| Honey bee toxicity | - | 0.7533 | 75.33% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9862 | 98.62% |
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 | 98.47% | 91.11% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 95.46% | 92.51% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.63% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.50% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.09% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.29% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.00% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.82% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.21% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.68% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.48% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.51% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.39% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.88% | 96.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.62% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163065130 |
| LOTUS | LTS0037685 |
| wikiData | Q103819060 |