7-Hydroxy-6-[2-(1-hydroxy-1,4,4-trimethyl-6-methylidene-7-oxo-2,3,3a,5,8,8a-hexahydroazulen-5-yl)ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-3-one
| Internal ID | 73e10d74-8aef-4f6f-b0ac-7d6564f96dc3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 7-hydroxy-6-[2-(1-hydroxy-1,4,4-trimethyl-6-methylidene-7-oxo-2,3,3a,5,8,8a-hexahydroazulen-5-yl)ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O5/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/h19-21,23,25,33-34H,1,9-17H2,2-8H3 |
| InChI Key | YXXLPPHWTFRLDB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O5 |
| Molecular Weight | 488.70 g/mol |
| Exact Mass | 488.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 5.41 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 7-Hydroxy-6-[2-(1-hydroxy-1,4,4-trimethyl-6-methylidene-7-oxo-2,3,3a,5,8,8a-hexahydroazulen-5-yl)ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/16814aa0-8662-11ee-b950-25152a4a4b27.jpg "2D Structure of 7-Hydroxy-6-[2-(1-hydroxy-1,4,4-trimethyl-6-methylidene-7-oxo-2,3,3a,5,8,8a-hexahydroazulen-5-yl)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 | + | 0.9833 | 98.33% |
| Caco-2 | - | 0.7176 | 71.76% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6905 | 69.05% |
| OATP2B1 inhibitior | - | 0.7112 | 71.12% |
| OATP1B1 inhibitior | + | 0.8382 | 83.82% |
| OATP1B3 inhibitior | + | 0.9182 | 91.82% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.7035 | 70.35% |
| P-glycoprotein inhibitior | - | 0.4813 | 48.13% |
| P-glycoprotein substrate | - | 0.6527 | 65.27% |
| CYP3A4 substrate | + | 0.6916 | 69.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8563 | 85.63% |
| CYP3A4 inhibition | - | 0.5804 | 58.04% |
| CYP2C9 inhibition | - | 0.7052 | 70.52% |
| CYP2C19 inhibition | - | 0.7643 | 76.43% |
| CYP2D6 inhibition | - | 0.9376 | 93.76% |
| CYP1A2 inhibition | - | 0.7951 | 79.51% |
| CYP2C8 inhibition | + | 0.5419 | 54.19% |
| CYP inhibitory promiscuity | - | 0.8925 | 89.25% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6958 | 69.58% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9266 | 92.66% |
| Skin irritation | + | 0.5528 | 55.28% |
| Skin corrosion | - | 0.9268 | 92.68% |
| Ames mutagenesis | - | 0.6098 | 60.98% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6776 | 67.76% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5527 | 55.27% |
| skin sensitisation | - | 0.7057 | 70.57% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.4576 | 45.76% |
| Acute Oral Toxicity (c) | III | 0.4801 | 48.01% |
| Estrogen receptor binding | + | 0.6443 | 64.43% |
| Androgen receptor binding | + | 0.7181 | 71.81% |
| Thyroid receptor binding | + | 0.6151 | 61.51% |
| Glucocorticoid receptor binding | + | 0.7634 | 76.34% |
| Aromatase binding | + | 0.7176 | 71.76% |
| PPAR gamma | + | 0.6392 | 63.92% |
| Honey bee toxicity | - | 0.7537 | 75.37% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9903 | 99.03% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.00% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.97% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.91% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.89% | 96.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.93% | 96.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.78% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.32% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.25% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.58% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.38% | 82.69% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 86.17% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.39% | 95.56% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.24% | 95.38% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.06% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.94% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.82% | 97.05% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.15% | 94.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.84% | 97.79% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.81% | 96.43% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.41% | 95.93% |
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 | 73816908 |
| LOTUS | LTS0110929 |
| wikiData | Q105368272 |