6-[(2E)-2-(1-hydroxy-1,4,4,6-tetramethyl-3,3a,6,7,8,8a-hexahydro-2H-azulen-5-ylidene)ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol
| Internal ID | d0536a9f-0bf3-4044-b763-00ed26c9e27a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-[(2E)-2-(1-hydroxy-1,4,4,6-tetramethyl-3,3a,6,7,8,8a-hexahydro-2H-azulen-5-ylidene)ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H52O4/c1-19-9-10-22-21(13-17-29(22,7)32)26(2,3)20(19)11-12-23-28(6)16-14-24(31)27(4,5)34-25(28)15-18-30(23,8)33/h11,19,21-25,31-33H,9-10,12-18H2,1-8H3/b20-11+ |
| InChI Key | RACKWSGWUFGHEN-RGVLZGJSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H52O4 |
| Molecular Weight | 476.70 g/mol |
| Exact Mass | 476.38656014 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 6.02 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 6-[(2E)-2-(1-hydroxy-1,4,4,6-tetramethyl-3,3a,6,7,8,8a-hexahydro-2H-azulen-5-ylidene)ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol](https://plantaedb.com/storage/docs/compounds/2023/11/37d24ab0-8539-11ee-868a-7ddcf81ec366.jpg "2D Structure of 6-[(2E)-2-(1-hydroxy-1,4,4,6-tetramethyl-3,3a,6,7,8,8a-hexahydro-2H-azulen-5-ylidene)ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9859 | 98.59% |
| Caco-2 | - | 0.5928 | 59.28% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5616 | 56.16% |
| OATP2B1 inhibitior | - | 0.7219 | 72.19% |
| OATP1B1 inhibitior | + | 0.8768 | 87.68% |
| OATP1B3 inhibitior | + | 0.9633 | 96.33% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.6677 | 66.77% |
| P-glycoprotein inhibitior | - | 0.6141 | 61.41% |
| P-glycoprotein substrate | - | 0.6377 | 63.77% |
| CYP3A4 substrate | + | 0.6988 | 69.88% |
| CYP2C9 substrate | - | 0.7722 | 77.22% |
| CYP2D6 substrate | - | 0.7344 | 73.44% |
| CYP3A4 inhibition | - | 0.7054 | 70.54% |
| CYP2C9 inhibition | - | 0.7512 | 75.12% |
| CYP2C19 inhibition | - | 0.7580 | 75.80% |
| CYP2D6 inhibition | - | 0.9393 | 93.93% |
| CYP1A2 inhibition | - | 0.7507 | 75.07% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.7866 | 78.66% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6676 | 66.76% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9468 | 94.68% |
| Skin irritation | + | 0.5294 | 52.94% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4167 | 41.67% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6387 | 63.87% |
| skin sensitisation | - | 0.6640 | 66.40% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8581 | 85.81% |
| Acute Oral Toxicity (c) | III | 0.4802 | 48.02% |
| Estrogen receptor binding | + | 0.7330 | 73.30% |
| Androgen receptor binding | + | 0.6999 | 69.99% |
| Thyroid receptor binding | + | 0.6689 | 66.89% |
| Glucocorticoid receptor binding | + | 0.7925 | 79.25% |
| Aromatase binding | + | 0.6909 | 69.09% |
| PPAR gamma | + | 0.5257 | 52.57% |
| Honey bee toxicity | - | 0.8264 | 82.64% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9608 | 96.08% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.94% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.58% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.27% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.00% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.94% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.23% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.40% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.69% | 97.93% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.36% | 89.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.96% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102060453 |
| LOTUS | LTS0226759 |
| wikiData | Q104251777 |