(5aR,7S,9aR)-7-hydroxy-6-[(E)-2-(2-hydroxy-3,6,6,9a-tetramethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[b]oxepin-2-yl)ethenyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-3-one
| Internal ID | 73dbebd6-09bd-402c-9b8b-0de3208c7bdd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5aR,7S,9aR)-7-hydroxy-6-[(E)-2-(2-hydroxy-3,6,6,9a-tetramethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[b]oxepin-2-yl)ethenyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O5/c1-20-10-11-21-25(2,3)15-9-16-29(21,8)35-30(20,33)19-12-22-27(6)17-13-23(31)26(4,5)34-24(27)14-18-28(22,7)32/h12,19-22,24,32-33H,9-11,13-18H2,1-8H3/b19-12+/t20?,21?,22?,24-,27-,28+,29?,30?/m1/s1 |
| InChI Key | HYBNTAIXYWGGDJ-LCBGEELCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O5 |
| Molecular Weight | 490.70 g/mol |
| Exact Mass | 490.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.96 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (5aR,7S,9aR)-7-hydroxy-6-[(E)-2-(2-hydroxy-3,6,6,9a-tetramethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[b]oxepin-2-yl)ethenyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/ac88a440-85b2-11ee-860e-09cfe275d5f1.jpg "2D Structure of (5aR,7S,9aR)-7-hydroxy-6-[(E)-2-(2-hydroxy-3,6,6,9a-tetramethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[b]oxepin-2-yl)ethenyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9731 | 97.31% |
| Caco-2 | - | 0.6070 | 60.70% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7419 | 74.19% |
| OATP2B1 inhibitior | - | 0.7156 | 71.56% |
| OATP1B1 inhibitior | + | 0.8985 | 89.85% |
| OATP1B3 inhibitior | + | 0.8865 | 88.65% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7071 | 70.71% |
| BSEP inhibitior | + | 0.9081 | 90.81% |
| P-glycoprotein inhibitior | + | 0.6088 | 60.88% |
| P-glycoprotein substrate | - | 0.7427 | 74.27% |
| CYP3A4 substrate | + | 0.6709 | 67.09% |
| CYP2C9 substrate | - | 0.8114 | 81.14% |
| CYP2D6 substrate | - | 0.8457 | 84.57% |
| CYP3A4 inhibition | - | 0.8161 | 81.61% |
| CYP2C9 inhibition | - | 0.9182 | 91.82% |
| CYP2C19 inhibition | - | 0.8766 | 87.66% |
| CYP2D6 inhibition | - | 0.9641 | 96.41% |
| CYP1A2 inhibition | - | 0.7794 | 77.94% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9752 | 97.52% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6269 | 62.69% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9377 | 93.77% |
| Skin irritation | + | 0.5157 | 51.57% |
| Skin corrosion | - | 0.9298 | 92.98% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4267 | 42.67% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5394 | 53.94% |
| skin sensitisation | - | 0.7482 | 74.82% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6528 | 65.28% |
| Acute Oral Toxicity (c) | III | 0.6247 | 62.47% |
| Estrogen receptor binding | + | 0.7575 | 75.75% |
| Androgen receptor binding | + | 0.6448 | 64.48% |
| Thyroid receptor binding | + | 0.6698 | 66.98% |
| Glucocorticoid receptor binding | + | 0.7810 | 78.10% |
| Aromatase binding | + | 0.7579 | 75.79% |
| PPAR gamma | + | 0.6608 | 66.08% |
| Honey bee toxicity | - | 0.8320 | 83.20% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9833 | 98.33% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.15% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.97% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.11% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.05% | 95.56% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 88.49% | 92.97% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.03% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.38% | 82.69% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.02% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.56% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.13% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.05% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.33% | 96.61% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.60% | 97.05% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.29% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.47% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.31% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.31% | 95.89% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 81.61% | 99.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.21% | 96.09% |
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 | 101096941 |
| LOTUS | LTS0242883 |
| wikiData | Q105035233 |