7-hydroxy-6-[2-(5-hydroxy-2,5,8,8-tetramethyl-3,4,4a,6,7,8a-hexahydro-2H-naphthalen-1-ylidene)ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-3-one
| Internal ID | 901cd35d-fe1d-42b4-9ae1-36c68f16cedf |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | 7-hydroxy-6-[2-(5-hydroxy-2,5,8,8-tetramethyl-3,4,4a,6,7,8a-hexahydro-2H-naphthalen-1-ylidene)ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O4/c1-19-9-11-21-25(26(2,3)17-18-29(21,7)32)20(19)10-12-22-28(6)15-13-23(31)27(4,5)34-24(28)14-16-30(22,8)33/h10,19,21-22,24-25,32-33H,9,11-18H2,1-8H3 |
| InChI Key | DPIZIYOJDMMKNP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O4 |
| Molecular Weight | 474.70 g/mol |
| Exact Mass | 474.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 6.23 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 7-hydroxy-6-[2-(5-hydroxy-2,5,8,8-tetramethyl-3,4,4a,6,7,8a-hexahydro-2H-naphthalen-1-ylidene)ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/90a48410-8597-11ee-8c52-e33ef4fa9aa0.jpg "2D Structure of 7-hydroxy-6-[2-(5-hydroxy-2,5,8,8-tetramethyl-3,4,4a,6,7,8a-hexahydro-2H-naphthalen-1-ylidene)ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9899 | 98.99% |
| Caco-2 | - | 0.5335 | 53.35% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7167 | 71.67% |
| OATP2B1 inhibitior | - | 0.8610 | 86.10% |
| OATP1B1 inhibitior | + | 0.8584 | 85.84% |
| OATP1B3 inhibitior | + | 0.9573 | 95.73% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8684 | 86.84% |
| P-glycoprotein inhibitior | - | 0.5461 | 54.61% |
| P-glycoprotein substrate | - | 0.7253 | 72.53% |
| CYP3A4 substrate | + | 0.6737 | 67.37% |
| CYP2C9 substrate | - | 0.8185 | 81.85% |
| CYP2D6 substrate | - | 0.8129 | 81.29% |
| CYP3A4 inhibition | - | 0.5742 | 57.42% |
| CYP2C9 inhibition | - | 0.8186 | 81.86% |
| CYP2C19 inhibition | - | 0.7502 | 75.02% |
| CYP2D6 inhibition | - | 0.9386 | 93.86% |
| CYP1A2 inhibition | - | 0.8208 | 82.08% |
| CYP2C8 inhibition | - | 0.5686 | 56.86% |
| CYP inhibitory promiscuity | - | 0.8491 | 84.91% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6984 | 69.84% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.9401 | 94.01% |
| Skin irritation | + | 0.5201 | 52.01% |
| Skin corrosion | - | 0.9481 | 94.81% |
| Ames mutagenesis | + | 0.5369 | 53.69% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5223 | 52.23% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5030 | 50.30% |
| skin sensitisation | - | 0.6503 | 65.03% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7380 | 73.80% |
| Acute Oral Toxicity (c) | III | 0.6334 | 63.34% |
| Estrogen receptor binding | + | 0.7488 | 74.88% |
| Androgen receptor binding | + | 0.6462 | 64.62% |
| Thyroid receptor binding | + | 0.6812 | 68.12% |
| Glucocorticoid receptor binding | + | 0.8121 | 81.21% |
| Aromatase binding | + | 0.6840 | 68.40% |
| PPAR gamma | + | 0.6327 | 63.27% |
| Honey bee toxicity | - | 0.8372 | 83.72% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9836 | 98.36% |
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 | 97.42% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.73% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.33% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.63% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.99% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.98% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.39% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.08% | 94.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.90% | 96.38% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.59% | 97.05% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.53% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.68% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.58% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.39% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.22% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.48% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.32% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.37% | 95.89% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.30% | 98.46% |
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 | 74959823 |
| LOTUS | LTS0092354 |
| wikiData | Q104986527 |