(5R,5aS)-1,5,8-trimethyl-4,5,5a,6,7,9-hexahydroazuleno[6,5-b]furan
| Internal ID | e9d4fae5-a219-421d-be0e-8290aed25e7b |
| Taxonomy | Organoheterocyclic compounds > Cycloheptafurans |
| IUPAC Name | (5R,5aS)-1,5,8-trimethyl-4,5,5a,6,7,9-hexahydroazuleno[6,5-b]furan |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O/c1-9-4-5-12-10(2)6-15-14(7-13(9)12)11(3)8-16-15/h8,10,12H,4-7H2,1-3H3/t10-,12+/m1/s1 |
| InChI Key | YFUTVTALSIWFGG-PWSUYJOCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H20O |
| Molecular Weight | 216.32 g/mol |
| Exact Mass | 216.151415257 g/mol |
| Topological Polar Surface Area (TPSA) | 13.10 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.05 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (5R,5aS)-1,5,8-trimethyl-4,5,5a,6,7,9-hexahydroazuleno[6,5-b]furan](https://plantaedb.com/storage/docs/compounds/2023/11/5r5as-158-trimethyl-455a679-hexahydroazuleno65-bfuran.jpg "2D Structure of (5R,5aS)-1,5,8-trimethyl-4,5,5a,6,7,9-hexahydroazuleno[6,5-b]furan")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.8833 | 88.33% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Plasma membrane | 0.3696 | 36.96% |
| OATP2B1 inhibitior | - | 0.8477 | 84.77% |
| OATP1B1 inhibitior | + | 0.9315 | 93.15% |
| OATP1B3 inhibitior | + | 0.9672 | 96.72% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.7364 | 73.64% |
| P-glycoprotein inhibitior | - | 0.8789 | 87.89% |
| P-glycoprotein substrate | - | 0.8205 | 82.05% |
| CYP3A4 substrate | + | 0.5061 | 50.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6565 | 65.65% |
| CYP3A4 inhibition | - | 0.9023 | 90.23% |
| CYP2C9 inhibition | - | 0.7322 | 73.22% |
| CYP2C19 inhibition | + | 0.5052 | 50.52% |
| CYP2D6 inhibition | - | 0.8732 | 87.32% |
| CYP1A2 inhibition | + | 0.7284 | 72.84% |
| CYP2C8 inhibition | - | 0.7143 | 71.43% |
| CYP inhibitory promiscuity | - | 0.5780 | 57.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.4617 | 46.17% |
| Eye corrosion | - | 0.9354 | 93.54% |
| Eye irritation | - | 0.7512 | 75.12% |
| Skin irritation | - | 0.5603 | 56.03% |
| Skin corrosion | - | 0.9521 | 95.21% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6717 | 67.17% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | + | 0.5969 | 59.69% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8618 | 86.18% |
| Acute Oral Toxicity (c) | III | 0.7151 | 71.51% |
| Estrogen receptor binding | - | 0.9007 | 90.07% |
| Androgen receptor binding | + | 0.6057 | 60.57% |
| Thyroid receptor binding | - | 0.6330 | 63.30% |
| Glucocorticoid receptor binding | - | 0.7450 | 74.50% |
| Aromatase binding | - | 0.7701 | 77.01% |
| PPAR gamma | - | 0.5540 | 55.40% |
| Honey bee toxicity | - | 0.9100 | 91.00% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9648 | 96.48% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.44% | 97.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 91.07% | 86.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.42% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.04% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.68% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.17% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10488927 |
| LOTUS | LTS0177755 |
| wikiData | Q105347808 |