1-[1-Hydroxy-5-(5-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
| Internal ID | 0c40d812-cf9a-4e4f-a90c-52de0160ff60 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 1-[1-hydroxy-5-(5-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O6/c1-12(5-7-15-13(2)6-8-16(24)21(15,3)4)9-17(25)22-18(26)10-14(11-23)19(27)20(22)28-22/h5-7,9-10,15-20,23-27H,8,11H2,1-4H3 |
| InChI Key | MFBZDUOKEXHQGD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O6 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.99 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 1-[1-Hydroxy-5-(5-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol](https://plantaedb.com/storage/docs/compounds/2023/11/ad03c7c0-8593-11ee-9ba5-873a542c6400.jpg "2D Structure of 1-[1-Hydroxy-5-(5-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9211 | 92.11% |
| Caco-2 | - | 0.7159 | 71.59% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.4970 | 49.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8692 | 86.92% |
| OATP1B3 inhibitior | + | 0.9528 | 95.28% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7400 | 74.00% |
| P-glycoprotein inhibitior | - | 0.7584 | 75.84% |
| P-glycoprotein substrate | + | 0.5550 | 55.50% |
| CYP3A4 substrate | + | 0.6487 | 64.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7882 | 78.82% |
| CYP3A4 inhibition | - | 0.9134 | 91.34% |
| CYP2C9 inhibition | - | 0.8365 | 83.65% |
| CYP2C19 inhibition | - | 0.8106 | 81.06% |
| CYP2D6 inhibition | - | 0.9008 | 90.08% |
| CYP1A2 inhibition | - | 0.8714 | 87.14% |
| CYP2C8 inhibition | - | 0.5630 | 56.30% |
| CYP inhibitory promiscuity | - | 0.7646 | 76.46% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6701 | 67.01% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.9649 | 96.49% |
| Skin irritation | - | 0.7218 | 72.18% |
| Skin corrosion | - | 0.9266 | 92.66% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5874 | 58.74% |
| Micronuclear | - | 0.7082 | 70.82% |
| Hepatotoxicity | - | 0.5228 | 52.28% |
| skin sensitisation | - | 0.7225 | 72.25% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6014 | 60.14% |
| Acute Oral Toxicity (c) | III | 0.4749 | 47.49% |
| Estrogen receptor binding | + | 0.7089 | 70.89% |
| Androgen receptor binding | + | 0.5897 | 58.97% |
| Thyroid receptor binding | + | 0.6450 | 64.50% |
| Glucocorticoid receptor binding | + | 0.5768 | 57.68% |
| Aromatase binding | + | 0.6864 | 68.64% |
| PPAR gamma | + | 0.6772 | 67.72% |
| Honey bee toxicity | - | 0.7301 | 73.01% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.6741 | 67.41% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.92% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.92% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.81% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.46% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.76% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.50% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.48% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.30% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.26% | 100.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.86% | 88.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.74% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.28% | 97.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.55% | 91.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.79% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.64% | 94.45% |
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 | 72681804 |
| LOTUS | LTS0168968 |
| wikiData | Q104171620 |