(5aS,6S,7R,9aS)-6-[2-[(3S,5aS,6R,9aS)-3-hydroxy-2,2,5a-trimethyl-7-methylidene-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-3-one
| Internal ID | 2facb6e5-b2aa-4f83-9e8c-738569a014b0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5aS,6S,7R,9aS)-6-[2-[(3S,5aS,6R,9aS)-3-hydroxy-2,2,5a-trimethyl-7-methylidene-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O5/c1-19-9-12-24-28(6,16-13-22(31)26(2,3)34-24)20(19)10-11-21-29(7)17-14-23(32)27(4,5)35-25(29)15-18-30(21,8)33/h20-22,24-25,31,33H,1,9-18H2,2-8H3/t20-,21+,22+,24+,25+,28+,29+,30-/m1/s1 |
| InChI Key | ZQKFTUISFQCTJN-XJGPSFCVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H50O5 |
| Molecular Weight | 490.70 g/mol |
| Exact Mass | 490.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 5.75 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (5aS,6S,7R,9aS)-6-[2-[(3S,5aS,6R,9aS)-3-hydroxy-2,2,5a-trimethyl-7-methylidene-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/aefed9a0-865b-11ee-bd73-e98e050550af.jpg "2D Structure of (5aS,6S,7R,9aS)-6-[2-[(3S,5aS,6R,9aS)-3-hydroxy-2,2,5a-trimethyl-7-methylidene-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9858 | 98.58% |
| Caco-2 | - | 0.7000 | 70.00% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6957 | 69.57% |
| OATP2B1 inhibitior | - | 0.7122 | 71.22% |
| OATP1B1 inhibitior | + | 0.8841 | 88.41% |
| OATP1B3 inhibitior | + | 0.9156 | 91.56% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.5591 | 55.91% |
| P-glycoprotein inhibitior | - | 0.5235 | 52.35% |
| P-glycoprotein substrate | - | 0.6473 | 64.73% |
| CYP3A4 substrate | + | 0.6853 | 68.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8031 | 80.31% |
| CYP3A4 inhibition | - | 0.6348 | 63.48% |
| CYP2C9 inhibition | - | 0.8176 | 81.76% |
| CYP2C19 inhibition | - | 0.7743 | 77.43% |
| CYP2D6 inhibition | - | 0.9430 | 94.30% |
| CYP1A2 inhibition | - | 0.8399 | 83.99% |
| CYP2C8 inhibition | + | 0.4497 | 44.97% |
| CYP inhibitory promiscuity | - | 0.8855 | 88.55% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6762 | 67.62% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9147 | 91.47% |
| Skin irritation | + | 0.5112 | 51.12% |
| Skin corrosion | - | 0.9389 | 93.89% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6785 | 67.85% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6027 | 60.27% |
| skin sensitisation | - | 0.6858 | 68.58% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7327 | 73.27% |
| Acute Oral Toxicity (c) | III | 0.6718 | 67.18% |
| Estrogen receptor binding | + | 0.5510 | 55.10% |
| Androgen receptor binding | + | 0.6743 | 67.43% |
| Thyroid receptor binding | + | 0.5576 | 55.76% |
| Glucocorticoid receptor binding | + | 0.7400 | 74.00% |
| Aromatase binding | + | 0.6706 | 67.06% |
| PPAR gamma | + | 0.5738 | 57.38% |
| Honey bee toxicity | - | 0.8492 | 84.92% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| 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 | 94.03% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.84% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.84% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.53% | 95.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.28% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.76% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.52% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.35% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.10% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.03% | 82.69% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.75% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.88% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.53% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.01% | 94.45% |
| CHEMBL5408 | Q9UHD2 | Serine/threonine-protein kinase TBK1 | 82.56% | 90.48% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.31% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.26% | 92.62% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.24% | 85.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.88% | 93.04% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.22% | 97.50% |
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 | 10939918 |
| LOTUS | LTS0159838 |
| wikiData | Q105381504 |