(4aS)-5-[2-[(5aR,6S,7S,9aR)-2,2,5a,7-tetramethyl-3-oxo-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-6-yl]ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione
| Internal ID | bf7c9176-b661-4c19-b96a-af144786187f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (4aS)-5-[2-[(5aR,6S,7S,9aR)-2,2,5a,7-tetramethyl-3-oxo-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-6-yl]ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O5/c1-17-9-12-23-29(7,15-14-22(32)28(5,6)35-23)19(17)10-11-20-18(2)24(33)25(34)26-27(3,4)21(31)13-16-30(20,26)8/h17,19,23,34H,9-16H2,1-8H3/t17-,19-,23+,29+,30-/m0/s1 |
| InChI Key | VTXYSDPCTJDOCW-BKLVDNNTSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C30H44O5 |
| Molecular Weight | 484.70 g/mol |
| Exact Mass | 484.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 6.45 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (4aS)-5-[2-[(5aR,6S,7S,9aR)-2,2,5a,7-tetramethyl-3-oxo-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-6-yl]ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione](https://plantaedb.com/storage/docs/compounds/2023/11/c9998a90-8717-11ee-b3de-a367c4ceec3f.jpg "2D Structure of (4aS)-5-[2-[(5aR,6S,7S,9aR)-2,2,5a,7-tetramethyl-3-oxo-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-6-yl]ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9859 | 98.59% |
| Caco-2 | - | 0.6133 | 61.33% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7817 | 78.17% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.8226 | 82.26% |
| OATP1B3 inhibitior | + | 0.9313 | 93.13% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.9693 | 96.93% |
| P-glycoprotein inhibitior | + | 0.6684 | 66.84% |
| P-glycoprotein substrate | - | 0.6134 | 61.34% |
| CYP3A4 substrate | + | 0.6763 | 67.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8691 | 86.91% |
| CYP3A4 inhibition | - | 0.6700 | 67.00% |
| CYP2C9 inhibition | - | 0.8569 | 85.69% |
| CYP2C19 inhibition | - | 0.8780 | 87.80% |
| CYP2D6 inhibition | - | 0.9323 | 93.23% |
| CYP1A2 inhibition | - | 0.7520 | 75.20% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.8832 | 88.32% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6820 | 68.20% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.8661 | 86.61% |
| Skin irritation | + | 0.5432 | 54.32% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | - | 0.7054 | 70.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5934 | 59.34% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5452 | 54.52% |
| skin sensitisation | - | 0.6943 | 69.43% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5537 | 55.37% |
| Acute Oral Toxicity (c) | III | 0.6856 | 68.56% |
| Estrogen receptor binding | + | 0.6998 | 69.98% |
| Androgen receptor binding | + | 0.7378 | 73.78% |
| Thyroid receptor binding | + | 0.6598 | 65.98% |
| Glucocorticoid receptor binding | + | 0.8312 | 83.12% |
| Aromatase binding | + | 0.8011 | 80.11% |
| PPAR gamma | + | 0.7030 | 70.30% |
| Honey bee toxicity | - | 0.7922 | 79.22% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9913 | 99.13% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.01% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.58% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.87% | 96.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.20% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.16% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.75% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.18% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.16% | 93.40% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.06% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.95% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.86% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.30% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.94% | 94.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.43% | 96.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.24% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.97% | 95.50% |
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 | 101675763 |
| LOTUS | LTS0166544 |
| wikiData | Q104399515 |