(3R,3aR,6S,6aS,9aR,9bS)-3,6,9a-trimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione
| Internal ID | 7c87d8cc-3353-4dc7-8d01-c2e47b2d88fe |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Ambrosanolides and secoambrosanolides |
| IUPAC Name | (3R,3aR,6S,6aS,9aR,9bS)-3,6,9a-trimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione |
| SMILES (Canonical) | CC1CCC2C(C(=O)OC2C3(C1CCC3=O)C)C |
| SMILES (Isomeric) | C[C@H]1CC[C@@H]2[C@H](C(=O)O[C@@H]2[C@]3([C@H]1CCC3=O)C)C |
| InChI | InChI=1S/C15H22O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h8-11,13H,4-7H2,1-3H3/t8-,9+,10+,11-,13-,15-/m0/s1 |
| InChI Key | UAISWGZBKOGPML-JTVDQKQESA-N |
| Popularity | 0 references 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 | 2.60 |
| Atomic LogP (AlogP) | 2.58 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (3R,3aR,6S,6aS,9aR,9bS)-3,6,9a-trimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/f5d4a6c0-8635-11ee-9fd4-03d166debbc3.jpg "2D Structure of (3R,3aR,6S,6aS,9aR,9bS)-3,6,9a-trimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9877 | 98.77% |
| Caco-2 | + | 0.8363 | 83.63% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5651 | 56.51% |
| OATP2B1 inhibitior | - | 0.8513 | 85.13% |
| OATP1B1 inhibitior | + | 0.9256 | 92.56% |
| OATP1B3 inhibitior | + | 0.9711 | 97.11% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.8756 | 87.56% |
| P-glycoprotein inhibitior | - | 0.7915 | 79.15% |
| P-glycoprotein substrate | - | 0.8530 | 85.30% |
| CYP3A4 substrate | + | 0.6063 | 60.63% |
| CYP2C9 substrate | - | 0.7818 | 78.18% |
| CYP2D6 substrate | - | 0.8392 | 83.92% |
| CYP3A4 inhibition | - | 0.9392 | 93.92% |
| CYP2C9 inhibition | - | 0.8840 | 88.40% |
| CYP2C19 inhibition | - | 0.8449 | 84.49% |
| CYP2D6 inhibition | - | 0.9707 | 97.07% |
| CYP1A2 inhibition | - | 0.5745 | 57.45% |
| CYP2C8 inhibition | - | 0.8603 | 86.03% |
| CYP inhibitory promiscuity | - | 0.9889 | 98.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6570 | 65.70% |
| Eye corrosion | - | 0.9462 | 94.62% |
| Eye irritation | - | 0.8818 | 88.18% |
| Skin irritation | + | 0.5193 | 51.93% |
| Skin corrosion | - | 0.6343 | 63.43% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7909 | 79.09% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.8161 | 81.61% |
| skin sensitisation | - | 0.7812 | 78.12% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6059 | 60.59% |
| Acute Oral Toxicity (c) | III | 0.5114 | 51.14% |
| Estrogen receptor binding | + | 0.6198 | 61.98% |
| Androgen receptor binding | + | 0.5687 | 56.87% |
| Thyroid receptor binding | - | 0.6356 | 63.56% |
| Glucocorticoid receptor binding | + | 0.5381 | 53.81% |
| Aromatase binding | - | 0.7448 | 74.48% |
| PPAR gamma | - | 0.7009 | 70.09% |
| Honey bee toxicity | - | 0.8194 | 81.94% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9458 | 94.58% |
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 | 94.57% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.80% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.96% | 91.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.94% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.03% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.24% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.18% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.89% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.50% | 92.94% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.33% | 94.80% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.35% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.99% | 96.09% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.71% | 97.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.19% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.07% | 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 | 162888817 |
| LOTUS | LTS0010304 |
| wikiData | Q105268827 |