(3aS,9R,9aR,9bS)-9-hydroxy-6,9a-dimethyl-3-methylidene-4,5,7,8,9,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
| Internal ID | df7ce494-df21-4644-910d-51c9add99df5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Ambrosanolides and secoambrosanolides |
| IUPAC Name | (3aS,9R,9aR,9bS)-9-hydroxy-6,9a-dimethyl-3-methylidene-4,5,7,8,9,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h10,12-13,16H,2,4-7H2,1,3H3/t10-,12+,13-,15+/m0/s1 |
| InChI Key | MPLQPJWJKQQZPY-QMPIGLIWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O3 |
| Molecular Weight | 248.32 g/mol |
| Exact Mass | 248.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.36 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (3aS,9R,9aR,9bS)-9-hydroxy-6,9a-dimethyl-3-methylidene-4,5,7,8,9,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/07/f7d62a00-2660-11ee-838e-797adeb70a73.jpg "2D Structure of (3aS,9R,9aR,9bS)-9-hydroxy-6,9a-dimethyl-3-methylidene-4,5,7,8,9,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.6908 | 69.08% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6350 | 63.50% |
| OATP2B1 inhibitior | - | 0.8537 | 85.37% |
| OATP1B1 inhibitior | + | 0.8870 | 88.70% |
| OATP1B3 inhibitior | + | 0.9443 | 94.43% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.9076 | 90.76% |
| P-glycoprotein inhibitior | - | 0.8293 | 82.93% |
| P-glycoprotein substrate | - | 0.9062 | 90.62% |
| CYP3A4 substrate | + | 0.6058 | 60.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8379 | 83.79% |
| CYP3A4 inhibition | - | 0.7595 | 75.95% |
| CYP2C9 inhibition | - | 0.8016 | 80.16% |
| CYP2C19 inhibition | - | 0.7098 | 70.98% |
| CYP2D6 inhibition | - | 0.9459 | 94.59% |
| CYP1A2 inhibition | + | 0.6599 | 65.99% |
| CYP2C8 inhibition | - | 0.8624 | 86.24% |
| CYP inhibitory promiscuity | - | 0.9503 | 95.03% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5117 | 51.17% |
| Eye corrosion | - | 0.9805 | 98.05% |
| Eye irritation | - | 0.6700 | 67.00% |
| Skin irritation | + | 0.5393 | 53.93% |
| Skin corrosion | - | 0.8957 | 89.57% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8014 | 80.14% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.7303 | 73.03% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.7071 | 70.71% |
| Acute Oral Toxicity (c) | II | 0.3451 | 34.51% |
| Estrogen receptor binding | + | 0.5554 | 55.54% |
| Androgen receptor binding | + | 0.5735 | 57.35% |
| Thyroid receptor binding | - | 0.6139 | 61.39% |
| Glucocorticoid receptor binding | + | 0.6394 | 63.94% |
| Aromatase binding | - | 0.5631 | 56.31% |
| PPAR gamma | - | 0.5645 | 56.45% |
| Honey bee toxicity | - | 0.8253 | 82.53% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9842 | 98.42% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.20% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.12% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.46% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.93% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.72% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.82% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.31% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.12% | 93.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.04% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.99% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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