[6-[2-(1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-hexahydroazulen-5-yl)ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] acetate
| Internal ID | 8ed933de-a905-4237-8481-cc148ebd92f2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [6-[2-(1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-hexahydroazulen-5-yl)ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H54O6/c1-19-21(28(3,4)22-12-16-31(8,35)23(22)18-24(19)34)10-11-25-30(7)15-13-26(37-20(2)33)29(5,6)38-27(30)14-17-32(25,9)36/h22-27,34-36H,10-18H2,1-9H3 |
| InChI Key | MPNGGQCAXCMSRG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H54O6 |
| Molecular Weight | 534.80 g/mol |
| Exact Mass | 534.39203944 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 5.71 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [6-[2-(1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-hexahydroazulen-5-yl)ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/19e2d240-849c-11ee-9ae0-5d2573ea5151.jpg "2D Structure of [6-[2-(1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-hexahydroazulen-5-yl)ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9834 | 98.34% |
| Caco-2 | - | 0.7417 | 74.17% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7415 | 74.15% |
| OATP2B1 inhibitior | - | 0.5690 | 56.90% |
| OATP1B1 inhibitior | + | 0.8142 | 81.42% |
| OATP1B3 inhibitior | + | 0.8725 | 87.25% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.5127 | 51.27% |
| P-glycoprotein inhibitior | + | 0.6297 | 62.97% |
| P-glycoprotein substrate | - | 0.5363 | 53.63% |
| CYP3A4 substrate | + | 0.7405 | 74.05% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8607 | 86.07% |
| CYP3A4 inhibition | - | 0.6579 | 65.79% |
| CYP2C9 inhibition | - | 0.5515 | 55.15% |
| CYP2C19 inhibition | - | 0.6522 | 65.22% |
| CYP2D6 inhibition | - | 0.9349 | 93.49% |
| CYP1A2 inhibition | - | 0.6401 | 64.01% |
| CYP2C8 inhibition | + | 0.6630 | 66.30% |
| CYP inhibitory promiscuity | - | 0.8280 | 82.80% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6805 | 68.05% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.9191 | 91.91% |
| Skin irritation | + | 0.5713 | 57.13% |
| Skin corrosion | - | 0.9456 | 94.56% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5717 | 57.17% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6410 | 64.10% |
| skin sensitisation | - | 0.7388 | 73.88% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.5937 | 59.37% |
| Acute Oral Toxicity (c) | III | 0.3894 | 38.94% |
| Estrogen receptor binding | + | 0.6740 | 67.40% |
| Androgen receptor binding | + | 0.6958 | 69.58% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6386 | 63.86% |
| Aromatase binding | + | 0.7116 | 71.16% |
| PPAR gamma | + | 0.5594 | 55.94% |
| Honey bee toxicity | - | 0.7180 | 71.80% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5155 | 51.55% |
| Fish aquatic toxicity | + | 0.9857 | 98.57% |
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 | 97.92% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.51% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.85% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.30% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.76% | 97.09% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.25% | 97.28% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.08% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.79% | 91.19% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.58% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.48% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.43% | 96.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.91% | 97.79% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.89% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.84% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.30% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 83.02% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.58% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.26% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.90% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.39% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.17% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162890476 |
| LOTUS | LTS0209635 |
| wikiData | Q105169620 |