(3S)-3,3abeta,4,5,5a,6,7,9,9abeta,9balpha-Decahydro-3beta,5aalpha,9beta-trimethylnaphtho[1,2-b]furan-2,8-dione
| Internal ID | 3043b11e-c32f-43da-a268-dd553d065b63 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | (3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione |
| SMILES (Canonical) | CC1C2CCC3(CCC(=O)C(C3C2OC1=O)C)C |
| SMILES (Isomeric) | C[C@H]1[C@@H]2CC[C@]3(CCC(=O)[C@H]([C@@H]3[C@H]2OC1=O)C)C |
| InChI | InChI=1S/C15H22O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h8-10,12-13H,4-7H2,1-3H3/t8-,9+,10-,12+,13-,15-/m0/s1 |
| InChI Key | BXRGGUXPWTWACZ-KHYORFNHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.58 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| (3S)-3,3abeta,4,5,5a,6,7,9,9abeta,9balpha-Decahydro-3beta,5aalpha,9beta-trimethylnaphtho[1,2-b]furan-2,8-dione |
| (3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione |
| CHEMBL1940079 |
![2D Structure of (3S)-3,3abeta,4,5,5a,6,7,9,9abeta,9balpha-Decahydro-3beta,5aalpha,9beta-trimethylnaphtho[1,2-b]furan-2,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/8a3bc750-84ee-11ee-9d3f-7f72669376eb.jpg "2D Structure of (3S)-3,3abeta,4,5,5a,6,7,9,9abeta,9balpha-Decahydro-3beta,5aalpha,9beta-trimethylnaphtho[1,2-b]furan-2,8-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.8977 | 89.77% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6878 | 68.78% |
| OATP2B1 inhibitior | - | 0.8511 | 85.11% |
| OATP1B1 inhibitior | + | 0.9130 | 91.30% |
| OATP1B3 inhibitior | + | 0.9801 | 98.01% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.8753 | 87.53% |
| P-glycoprotein inhibitior | - | 0.8220 | 82.20% |
| P-glycoprotein substrate | - | 0.8793 | 87.93% |
| CYP3A4 substrate | + | 0.5665 | 56.65% |
| CYP2C9 substrate | - | 0.7818 | 78.18% |
| CYP2D6 substrate | - | 0.8392 | 83.92% |
| CYP3A4 inhibition | - | 0.8298 | 82.98% |
| CYP2C9 inhibition | - | 0.9029 | 90.29% |
| CYP2C19 inhibition | - | 0.7521 | 75.21% |
| CYP2D6 inhibition | - | 0.9704 | 97.04% |
| CYP1A2 inhibition | - | 0.8413 | 84.13% |
| CYP2C8 inhibition | - | 0.9451 | 94.51% |
| CYP inhibitory promiscuity | - | 0.9645 | 96.45% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6336 | 63.36% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | - | 0.7204 | 72.04% |
| Skin irritation | + | 0.5389 | 53.89% |
| Skin corrosion | - | 0.6800 | 68.00% |
| Ames mutagenesis | - | 0.7670 | 76.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5920 | 59.20% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7760 | 77.60% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6190 | 61.90% |
| Acute Oral Toxicity (c) | III | 0.7360 | 73.60% |
| Estrogen receptor binding | + | 0.6634 | 66.34% |
| Androgen receptor binding | + | 0.5473 | 54.73% |
| Thyroid receptor binding | - | 0.5093 | 50.93% |
| Glucocorticoid receptor binding | - | 0.5974 | 59.74% |
| Aromatase binding | - | 0.8001 | 80.01% |
| PPAR gamma | - | 0.7276 | 72.76% |
| Honey bee toxicity | - | 0.8146 | 81.46% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9843 | 98.43% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.53% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.15% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.46% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.31% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.69% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.16% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.05% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.37% | 92.94% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 83.73% | 94.78% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.06% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.61% | 93.04% |
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 | 10977881 |
| LOTUS | LTS0267978 |
| wikiData | Q104948193 |