1-Hydroxy-5'-[2-[3-[1-hydroxy-2-(2-oxooxolan-3-ylidene)ethyl]-2,2-dimethyl-4-methylidenecyclohexyl]ethyl]-5,7,7-trimethylspiro[3,6-dioxabicyclo[3.2.1]octane-4,2'-oxane]-2-one
| Internal ID | 9f096097-14b8-435e-b155-af17e7816dc2 |
| Taxonomy | Organoheterocyclic compounds > Dioxepanes > 1,4-dioxepanes |
| IUPAC Name | 1-hydroxy-5'-[2-[3-[1-hydroxy-2-(2-oxooxolan-3-ylidene)ethyl]-2,2-dimethyl-4-methylidenecyclohexyl]ethyl]-5,7,7-trimethylspiro[3,6-dioxabicyclo[3.2.1]octane-4,2'-oxane]-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O8/c1-18-7-9-21(26(2,3)23(18)22(31)15-20-12-14-35-24(20)32)10-8-19-11-13-30(36-16-19)28(6)17-29(34,25(33)37-30)27(4,5)38-28/h15,19,21-23,31,34H,1,7-14,16-17H2,2-6H3 |
| InChI Key | OLFGZHOCXGOCCT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O8 |
| Molecular Weight | 532.70 g/mol |
| Exact Mass | 532.30361836 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.98 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 1-Hydroxy-5'-[2-[3-[1-hydroxy-2-(2-oxooxolan-3-ylidene)ethyl]-2,2-dimethyl-4-methylidenecyclohexyl]ethyl]-5,7,7-trimethylspiro[3,6-dioxabicyclo[3.2.1]octane-4,2'-oxane]-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/99357b60-833a-11ee-abd6-8bbebd4657c6.jpg "2D Structure of 1-Hydroxy-5'-[2-[3-[1-hydroxy-2-(2-oxooxolan-3-ylidene)ethyl]-2,2-dimethyl-4-methylidenecyclohexyl]ethyl]-5,7,7-trimethylspiro[3,6-dioxabicyclo[3.2.1]octane-4,2'-oxane]-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8660 | 86.60% |
| Caco-2 | - | 0.7444 | 74.44% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7831 | 78.31% |
| OATP2B1 inhibitior | - | 0.5700 | 57.00% |
| OATP1B1 inhibitior | + | 0.8474 | 84.74% |
| OATP1B3 inhibitior | + | 0.9481 | 94.81% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.5588 | 55.88% |
| P-glycoprotein inhibitior | + | 0.6913 | 69.13% |
| P-glycoprotein substrate | + | 0.5388 | 53.88% |
| CYP3A4 substrate | + | 0.6967 | 69.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8723 | 87.23% |
| CYP3A4 inhibition | - | 0.8307 | 83.07% |
| CYP2C9 inhibition | - | 0.8611 | 86.11% |
| CYP2C19 inhibition | - | 0.8838 | 88.38% |
| CYP2D6 inhibition | - | 0.9458 | 94.58% |
| CYP1A2 inhibition | - | 0.8936 | 89.36% |
| CYP2C8 inhibition | + | 0.6489 | 64.89% |
| CYP inhibitory promiscuity | - | 0.9700 | 97.00% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4717 | 47.17% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9259 | 92.59% |
| Skin irritation | + | 0.5392 | 53.92% |
| Skin corrosion | - | 0.9250 | 92.50% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5910 | 59.10% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5952 | 59.52% |
| skin sensitisation | - | 0.8460 | 84.60% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4847 | 48.47% |
| Acute Oral Toxicity (c) | I | 0.4413 | 44.13% |
| Estrogen receptor binding | + | 0.6333 | 63.33% |
| Androgen receptor binding | + | 0.7355 | 73.55% |
| Thyroid receptor binding | + | 0.5742 | 57.42% |
| Glucocorticoid receptor binding | + | 0.7589 | 75.89% |
| Aromatase binding | + | 0.7408 | 74.08% |
| PPAR gamma | + | 0.5465 | 54.65% |
| Honey bee toxicity | - | 0.7368 | 73.68% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9881 | 98.81% |
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 | 99.03% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.15% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.80% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.23% | 96.09% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 91.97% | 92.51% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.76% | 95.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 89.95% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.54% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.42% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.38% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.92% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.85% | 96.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.60% | 100.00% |
| CHEMBL240 | Q12809 | HERG | 85.46% | 89.76% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.05% | 98.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.73% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.67% | 94.45% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.38% | 90.24% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.28% | 92.88% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.15% | 91.49% |
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 | 163065132 |
| LOTUS | LTS0153464 |
| wikiData | Q104193478 |