[1,2-Dihydroxy-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-oxocyclohexyl]methyl 2-hydroxy-3-[7-methyl-2-methylidene-7-(4-methylpenta-1,3-dienyl)-6-oxabicyclo[3.2.1]octan-5-yl]propanoate
| Internal ID | 4cc21773-b1c0-4717-8a9e-291d924214cb |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | [1,2-dihydroxy-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-oxocyclohexyl]methyl 2-hydroxy-3-[7-methyl-2-methylidene-7-(4-methylpenta-1,3-dienyl)-6-oxabicyclo[3.2.1]octan-5-yl]propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H50O9/c1-21(2)10-9-15-30(6)24-18-32(43-30,16-13-23(24)5)19-26(36)29(37)41-20-33(38)17-14-25(35)28(40-8)34(33,39)31(7)27(42-31)12-11-22(3)4/h9-11,15,24,26-28,36,38-39H,5,12-14,16-20H2,1-4,6-8H3 |
| InChI Key | QEGNHMSZFBUCGF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H50O9 |
| Molecular Weight | 602.80 g/mol |
| Exact Mass | 602.34548317 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 4.04 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of [1,2-Dihydroxy-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-oxocyclohexyl]methyl 2-hydroxy-3-[7-methyl-2-methylidene-7-(4-methylpenta-1,3-dienyl)-6-oxabicyclo[3.2.1]octan-5-yl]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/9441bac0-85c7-11ee-a85c-9d53b01d6696.jpg "2D Structure of [1,2-Dihydroxy-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-oxocyclohexyl]methyl 2-hydroxy-3-[7-methyl-2-methylidene-7-(4-methylpenta-1,3-dienyl)-6-oxabicyclo[3.2.1]octan-5-yl]propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9255 | 92.55% |
| Caco-2 | - | 0.8017 | 80.17% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8053 | 80.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8194 | 81.94% |
| OATP1B3 inhibitior | + | 0.9445 | 94.45% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9575 | 95.75% |
| P-glycoprotein inhibitior | + | 0.7686 | 76.86% |
| P-glycoprotein substrate | + | 0.6055 | 60.55% |
| CYP3A4 substrate | + | 0.7231 | 72.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8837 | 88.37% |
| CYP3A4 inhibition | - | 0.6167 | 61.67% |
| CYP2C9 inhibition | - | 0.6468 | 64.68% |
| CYP2C19 inhibition | - | 0.7822 | 78.22% |
| CYP2D6 inhibition | - | 0.9221 | 92.21% |
| CYP1A2 inhibition | - | 0.8370 | 83.70% |
| CYP2C8 inhibition | + | 0.6281 | 62.81% |
| CYP inhibitory promiscuity | - | 0.9368 | 93.68% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5752 | 57.52% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.9288 | 92.88% |
| Skin irritation | - | 0.6378 | 63.78% |
| Skin corrosion | - | 0.9303 | 93.03% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6564 | 65.64% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.5476 | 54.76% |
| skin sensitisation | - | 0.8329 | 83.29% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.7060 | 70.60% |
| Acute Oral Toxicity (c) | I | 0.4270 | 42.70% |
| Estrogen receptor binding | + | 0.7379 | 73.79% |
| Androgen receptor binding | + | 0.7146 | 71.46% |
| Thyroid receptor binding | + | 0.5214 | 52.14% |
| Glucocorticoid receptor binding | + | 0.7750 | 77.50% |
| Aromatase binding | + | 0.6921 | 69.21% |
| PPAR gamma | + | 0.6749 | 67.49% |
| Honey bee toxicity | - | 0.6168 | 61.68% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5738 | 57.38% |
| Fish aquatic toxicity | + | 0.9890 | 98.90% |
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 | 98.68% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.48% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.55% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.66% | 94.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.79% | 98.03% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 89.97% | 97.28% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.63% | 89.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.08% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.93% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.72% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.67% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.67% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.61% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.21% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.71% | 97.14% |
| CHEMBL204 | P00734 | Thrombin | 86.22% | 96.01% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.79% | 94.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.21% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.97% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.45% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.22% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.12% | 92.94% |
| CHEMBL5028 | O14672 | ADAM10 | 80.50% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.35% | 99.23% |
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 | 162819094 |
| LOTUS | LTS0157701 |
| wikiData | Q104195730 |