(5aS,6S,8aS)-6-[(2'S,3R,5aR,6S,7S,9aS)-3-hydroxy-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 | d76fa472-3f0c-4158-835b-6e4c89ca7050 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5aS,6S,8aS)-6-[(2'S,3R,5aR,6S,7S,9aS)-3-hydroxy-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/C30H50O5/c1-19-9-10-22-29(8,16-12-21(32)25(2,3)33-22)30(19)18-14-24(35-30)28(7)17-13-23-27(28,6)15-11-20(31)26(4,5)34-23/h19,21-24,32H,9-18H2,1-8H3/t19-,21+,22-,23-,24-,27+,28+,29+,30-/m0/s1 |
| InChI Key | OEBXGHLYXZCVTN-BGQWQKCBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O5 |
| Molecular Weight | 490.70 g/mol |
| Exact Mass | 490.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.99 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (5aS,6S,8aS)-6-[(2'S,3R,5aR,6S,7S,9aS)-3-hydroxy-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/ec597e30-8350-11ee-99b9-275fb7c0386d.jpg "2D Structure of (5aS,6S,8aS)-6-[(2'S,3R,5aR,6S,7S,9aS)-3-hydroxy-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 | + | 0.9924 | 99.24% |
| Caco-2 | - | 0.6290 | 62.90% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7201 | 72.01% |
| OATP2B1 inhibitior | - | 0.7118 | 71.18% |
| OATP1B1 inhibitior | + | 0.9185 | 91.85% |
| OATP1B3 inhibitior | + | 0.9002 | 90.02% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7037 | 70.37% |
| BSEP inhibitior | + | 0.6784 | 67.84% |
| P-glycoprotein inhibitior | - | 0.5056 | 50.56% |
| P-glycoprotein substrate | - | 0.8207 | 82.07% |
| CYP3A4 substrate | + | 0.6283 | 62.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7444 | 74.44% |
| CYP3A4 inhibition | - | 0.7229 | 72.29% |
| CYP2C9 inhibition | - | 0.8321 | 83.21% |
| CYP2C19 inhibition | - | 0.8517 | 85.17% |
| CYP2D6 inhibition | - | 0.9626 | 96.26% |
| CYP1A2 inhibition | - | 0.7651 | 76.51% |
| CYP2C8 inhibition | - | 0.7181 | 71.81% |
| CYP inhibitory promiscuity | - | 0.9772 | 97.72% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6111 | 61.11% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.9337 | 93.37% |
| Skin irritation | - | 0.5809 | 58.09% |
| Skin corrosion | - | 0.8729 | 87.29% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7099 | 70.99% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8055 | 80.55% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.5997 | 59.97% |
| Acute Oral Toxicity (c) | III | 0.3838 | 38.38% |
| Estrogen receptor binding | + | 0.6465 | 64.65% |
| Androgen receptor binding | + | 0.6641 | 66.41% |
| Thyroid receptor binding | + | 0.5858 | 58.58% |
| Glucocorticoid receptor binding | + | 0.7274 | 72.74% |
| Aromatase binding | + | 0.7393 | 73.93% |
| PPAR gamma | + | 0.5531 | 55.31% |
| Honey bee toxicity | - | 0.8800 | 88.00% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8997 | 89.97% |
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 | 90.91% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.87% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.47% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.22% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.43% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.40% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.78% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.46% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.25% | 85.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.20% | 93.04% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.71% | 94.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.10% | 95.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.48% | 90.71% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.02% | 89.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.00% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10907116 |
| LOTUS | LTS0019892 |
| wikiData | Q105190177 |