4,6,7-Trihydroxy-10-methyl-3-methylidene-2-oxaspiro[4.5]decan-1-one
| Internal ID | 0f570356-ae02-4e58-99e2-54c74977a351 |
| Taxonomy | Organoheterocyclic compounds > Tetrahydrofurans |
| IUPAC Name | 4,6,7-trihydroxy-10-methyl-3-methylidene-2-oxaspiro[4.5]decan-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H16O5/c1-5-3-4-7(12)9(14)11(5)8(13)6(2)16-10(11)15/h5,7-9,12-14H,2-4H2,1H3 |
| InChI Key | BJGLVYXAHLWJSA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H16O5 |
| Molecular Weight | 228.24 g/mol |
| Exact Mass | 228.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -0.44 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| AKOS040739913 |
| BS-1159 |
| T130857 |
![2D Structure of 4,6,7-Trihydroxy-10-methyl-3-methylidene-2-oxaspiro[4.5]decan-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/467-trihydroxy-10-methyl-3-methylidene-2-oxaspiro45decan-1-one.jpg "2D Structure of 4,6,7-Trihydroxy-10-methyl-3-methylidene-2-oxaspiro[4.5]decan-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8644 | 86.44% |
| Caco-2 | - | 0.8036 | 80.36% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6087 | 60.87% |
| OATP2B1 inhibitior | - | 0.8516 | 85.16% |
| OATP1B1 inhibitior | + | 0.9284 | 92.84% |
| OATP1B3 inhibitior | + | 0.9446 | 94.46% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9683 | 96.83% |
| P-glycoprotein inhibitior | - | 0.9590 | 95.90% |
| P-glycoprotein substrate | - | 0.9212 | 92.12% |
| CYP3A4 substrate | - | 0.5165 | 51.65% |
| CYP2C9 substrate | - | 0.7943 | 79.43% |
| CYP2D6 substrate | - | 0.8258 | 82.58% |
| CYP3A4 inhibition | - | 0.8648 | 86.48% |
| CYP2C9 inhibition | - | 0.9085 | 90.85% |
| CYP2C19 inhibition | - | 0.8576 | 85.76% |
| CYP2D6 inhibition | - | 0.9327 | 93.27% |
| CYP1A2 inhibition | - | 0.8042 | 80.42% |
| CYP2C8 inhibition | - | 0.9440 | 94.40% |
| CYP inhibitory promiscuity | - | 0.9602 | 96.02% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5682 | 56.82% |
| Eye corrosion | - | 0.9794 | 97.94% |
| Eye irritation | - | 0.8857 | 88.57% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.7849 | 78.49% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7866 | 78.66% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6200 | 62.00% |
| skin sensitisation | - | 0.7626 | 76.26% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6448 | 64.48% |
| Acute Oral Toxicity (c) | III | 0.4419 | 44.19% |
| Estrogen receptor binding | - | 0.5214 | 52.14% |
| Androgen receptor binding | - | 0.6288 | 62.88% |
| Thyroid receptor binding | - | 0.6430 | 64.30% |
| Glucocorticoid receptor binding | - | 0.6766 | 67.66% |
| Aromatase binding | - | 0.7383 | 73.83% |
| PPAR gamma | - | 0.6555 | 65.55% |
| Honey bee toxicity | - | 0.9224 | 92.24% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9041 | 90.41% |
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 | 91.16% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.99% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.46% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.66% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.48% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.28% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.54% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.54% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.86% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.29% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75056216 |
| LOTUS | LTS0021690 |
| wikiData | Q103816790 |