6-(3,3'-dihydroxy-2,2,5a,7-tetramethylspiro[4,5,7,8,9,9a-hexahydro-3H-benzo[b]oxepine-6,5'-oxolane]-2'-yl)-2,2,5a,6-tetramethyl-5,7,8,8a-tetrahydro-4H-cyclopenta[b]oxepin-3-one
| Internal ID | 132615f7-ae7a-4a00-987d-4e3d53add464 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-(3,3'-dihydroxy-2,2,5a,7-tetramethylspiro[4,5,7,8,9,9a-hexahydro-3H-benzo[b]oxepine-6,5'-oxolane]-2'-yl)-2,2,5a,6-tetramethyl-5,7,8,8a-tetrahydro-4H-cyclopenta[b]oxepin-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O6/c1-18-9-10-22-28(7,15-12-21(33)25(2,3)34-22)30(18)17-19(31)24(36-30)29(8)16-13-23-27(29,6)14-11-20(32)26(4,5)35-23/h18-19,21-24,31,33H,9-17H2,1-8H3 |
| InChI Key | JFTRZCAXXYMBGB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O6 |
| Molecular Weight | 506.70 g/mol |
| Exact Mass | 506.36073931 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.96 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 6-(3,3'-dihydroxy-2,2,5a,7-tetramethylspiro[4,5,7,8,9,9a-hexahydro-3H-benzo[b]oxepine-6,5'-oxolane]-2'-yl)-2,2,5a,6-tetramethyl-5,7,8,8a-tetrahydro-4H-cyclopenta[b]oxepin-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/bfd07be0-85be-11ee-bef1-4d1b40345d87.jpg "2D Structure of 6-(3,3'-dihydroxy-2,2,5a,7-tetramethylspiro[4,5,7,8,9,9a-hexahydro-3H-benzo[b]oxepine-6,5'-oxolane]-2'-yl)-2,2,5a,6-tetramethyl-5,7,8,8a-tetrahydro-4H-cyclopenta[b]oxepin-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9849 | 98.49% |
| Caco-2 | - | 0.7192 | 71.92% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7310 | 73.10% |
| OATP2B1 inhibitior | - | 0.5756 | 57.56% |
| OATP1B1 inhibitior | + | 0.9000 | 90.00% |
| OATP1B3 inhibitior | + | 0.9097 | 90.97% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7858 | 78.58% |
| BSEP inhibitior | + | 0.6132 | 61.32% |
| P-glycoprotein inhibitior | - | 0.4753 | 47.53% |
| P-glycoprotein substrate | - | 0.6664 | 66.64% |
| CYP3A4 substrate | + | 0.6676 | 66.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7662 | 76.62% |
| CYP3A4 inhibition | - | 0.7746 | 77.46% |
| CYP2C9 inhibition | - | 0.8054 | 80.54% |
| CYP2C19 inhibition | - | 0.8073 | 80.73% |
| CYP2D6 inhibition | - | 0.9590 | 95.90% |
| CYP1A2 inhibition | - | 0.7183 | 71.83% |
| CYP2C8 inhibition | - | 0.6144 | 61.44% |
| CYP inhibitory promiscuity | - | 0.9525 | 95.25% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5705 | 57.05% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9280 | 92.80% |
| Skin irritation | - | 0.5626 | 56.26% |
| Skin corrosion | - | 0.8888 | 88.88% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7305 | 73.05% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8259 | 82.59% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.4514 | 45.14% |
| Acute Oral Toxicity (c) | I | 0.3232 | 32.32% |
| Estrogen receptor binding | + | 0.6364 | 63.64% |
| Androgen receptor binding | + | 0.7042 | 70.42% |
| Thyroid receptor binding | + | 0.5385 | 53.85% |
| Glucocorticoid receptor binding | + | 0.6616 | 66.16% |
| Aromatase binding | + | 0.7456 | 74.56% |
| PPAR gamma | + | 0.5836 | 58.36% |
| Honey bee toxicity | - | 0.8452 | 84.52% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9167 | 91.67% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.86% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.06% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.11% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.00% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.59% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.27% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.07% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.84% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.42% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.98% | 98.95% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.91% | 95.38% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.71% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.48% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.44% | 82.69% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.06% | 89.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85104179 |
| LOTUS | LTS0273903 |
| wikiData | Q105127012 |