6-[2-(1,7-Dihydroxy-1,4,4,6-tetramethyl-1,2,3,3a,4,7,8,8a-octahydroazulen-5-yl)ethyl]-2,2,5a,7-tetramethyldecahydro-1-benzoxepine-3,7-diol
| Internal ID | 1b448695-f926-4d75-bafa-a3cd60213ea3 |
| 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]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol |
| SMILES (Canonical) | CC1=C(C(C2CCC(C2CC1O)(C)O)(C)C)CCC3C4(CCC(C(OC4CCC3(C)O)(C)C)O)C |
| SMILES (Isomeric) | CC1=C(C(C2CCC(C2CC1O)(C)O)(C)C)CCC3C4(CCC(C(OC4CCC3(C)O)(C)C)O)C |
| InChI | InChI=1S/C30H52O5/c1-18-19(26(2,3)20-11-15-29(7,33)21(20)17-22(18)31)9-10-23-28(6)14-12-24(32)27(4,5)35-25(28)13-16-30(23,8)34/h20-25,31-34H,9-17H2,1-8H3 |
| InChI Key | SERJIGRFXKIBIE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H52O5 |
| Molecular Weight | 492.70 g/mol |
| Exact Mass | 492.38147475 g/mol |
| Topological Polar Surface Area (TPSA) | 90.20 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 5.14 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| DTXSID40701347 |
| 6-[2-(1,7-Dihydroxy-1,4,4,6-tetramethyl-1,2,3,3a,4,7,8,8a-octahydroazulen-5-yl)ethyl]-2,2,5a,7-tetramethyldecahydro-1-benzoxepine-3,7-diol |
| Decahydro-2,2,5a,7-tetramethyl-6-[2-(1,2,3,3a,4,7,8,8a-octahydro-1,7-dihydroxy-1,4,4,6-tetramethylazulen-5-yl)ethyl]-1-benzoxepine-3,7-diol |
![2D Structure of 6-[2-(1,7-Dihydroxy-1,4,4,6-tetramethyl-1,2,3,3a,4,7,8,8a-octahydroazulen-5-yl)ethyl]-2,2,5a,7-tetramethyldecahydro-1-benzoxepine-3,7-diol](https://plantaedb.com/storage/docs/compounds/2023/11/c3ec5f00-8620-11ee-9740-3920304e5198.jpg "2D Structure of 6-[2-(1,7-Dihydroxy-1,4,4,6-tetramethyl-1,2,3,3a,4,7,8,8a-octahydroazulen-5-yl)ethyl]-2,2,5a,7-tetramethyldecahydro-1-benzoxepine-3,7-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9859 | 98.59% |
| Caco-2 | - | 0.6719 | 67.19% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5616 | 56.16% |
| OATP2B1 inhibitior | - | 0.7163 | 71.63% |
| OATP1B1 inhibitior | + | 0.8659 | 86.59% |
| OATP1B3 inhibitior | + | 0.9633 | 96.33% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.7589 | 75.89% |
| P-glycoprotein inhibitior | - | 0.6104 | 61.04% |
| P-glycoprotein substrate | + | 0.5082 | 50.82% |
| CYP3A4 substrate | + | 0.7034 | 70.34% |
| 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 | + | 0.6015 | 60.15% |
| 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 | - | 0.9183 | 91.83% |
| Skin irritation | + | 0.5294 | 52.94% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4877 | 48.77% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6588 | 65.88% |
| skin sensitisation | - | 0.6640 | 66.40% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8132 | 81.32% |
| Acute Oral Toxicity (c) | III | 0.4802 | 48.02% |
| Estrogen receptor binding | + | 0.6648 | 66.48% |
| Androgen receptor binding | + | 0.6875 | 68.75% |
| Thyroid receptor binding | + | 0.6089 | 60.89% |
| Glucocorticoid receptor binding | + | 0.6887 | 68.87% |
| Aromatase binding | + | 0.7088 | 70.88% |
| PPAR gamma | - | 0.5196 | 51.96% |
| Honey bee toxicity | - | 0.8135 | 81.35% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.53% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.81% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.24% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.92% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.68% | 97.79% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.96% | 96.61% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.47% | 95.58% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.24% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.12% | 96.43% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.92% | 94.75% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.51% | 89.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.29% | 95.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.21% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.76% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.51% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.04% | 89.00% |
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 | 53438507 |
| LOTUS | LTS0227376 |
| wikiData | Q82632958 |