7,11-Dihydroxy-3-methyl-4,13-dioxabicyclo[10.1.0]tridec-8-en-5-one
| Internal ID | fff22af2-181c-4961-ac47-a97a20e281b3 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 7,11-dihydroxy-3-methyl-4,13-dioxabicyclo[10.1.0]tridec-8-en-5-one |
| SMILES (Canonical) | CC1CC2C(O2)C(CC=CC(CC(=O)O1)O)O |
| SMILES (Isomeric) | CC1CC2C(O2)C(CC=CC(CC(=O)O1)O)O |
| InChI | InChI=1S/C12H18O5/c1-7-5-10-12(17-10)9(14)4-2-3-8(13)6-11(15)16-7/h2-3,7-10,12-14H,4-6H2,1H3 |
| InChI Key | AMANELAQTJACDQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H18O5 |
| Molecular Weight | 242.27 g/mol |
| Exact Mass | 242.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 79.30 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.15 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 7,11-Dihydroxy-3-methyl-4,13-dioxabicyclo[10.1.0]tridec-8-en-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/711-dihydroxy-3-methyl-413-dioxabicyclo1010tridec-8-en-5-one.jpg "2D Structure of 7,11-Dihydroxy-3-methyl-4,13-dioxabicyclo[10.1.0]tridec-8-en-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9433 | 94.33% |
| Caco-2 | - | 0.5437 | 54.37% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4956 | 49.56% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8880 | 88.80% |
| OATP1B3 inhibitior | + | 0.9505 | 95.05% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9484 | 94.84% |
| P-glycoprotein inhibitior | - | 0.9533 | 95.33% |
| P-glycoprotein substrate | - | 0.8845 | 88.45% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8336 | 83.36% |
| CYP2D6 substrate | - | 0.8435 | 84.35% |
| CYP3A4 inhibition | - | 0.8628 | 86.28% |
| CYP2C9 inhibition | - | 0.9075 | 90.75% |
| CYP2C19 inhibition | - | 0.8931 | 89.31% |
| CYP2D6 inhibition | - | 0.9380 | 93.80% |
| CYP1A2 inhibition | - | 0.7607 | 76.07% |
| CYP2C8 inhibition | - | 0.9492 | 94.92% |
| CYP inhibitory promiscuity | - | 0.9793 | 97.93% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5330 | 53.30% |
| Eye corrosion | - | 0.9552 | 95.52% |
| Eye irritation | - | 0.7807 | 78.07% |
| Skin irritation | - | 0.6056 | 60.56% |
| Skin corrosion | - | 0.8738 | 87.38% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7270 | 72.70% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5962 | 59.62% |
| skin sensitisation | - | 0.7642 | 76.42% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.7898 | 78.98% |
| Acute Oral Toxicity (c) | III | 0.4617 | 46.17% |
| Estrogen receptor binding | - | 0.6252 | 62.52% |
| Androgen receptor binding | - | 0.7640 | 76.40% |
| Thyroid receptor binding | - | 0.6113 | 61.13% |
| Glucocorticoid receptor binding | + | 0.5671 | 56.71% |
| Aromatase binding | - | 0.6478 | 64.78% |
| PPAR gamma | - | 0.6725 | 67.25% |
| Honey bee toxicity | - | 0.8705 | 87.05% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.4499 | 44.99% |
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 | 89.77% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.99% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.98% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.21% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.98% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.59% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.51% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.58% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 162875921 |
| LOTUS | LTS0075872 |
| wikiData | Q103816234 |