(5aS,8aS)-1-methyl-5,8-dimethylidene-4,5a,6,7,8a,9-hexahydroazuleno[6,5-b]furan
| Internal ID | b38a6672-d92f-4483-9ed6-1eca72f5ed1f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes |
| IUPAC Name | (5aS,8aS)-1-methyl-5,8-dimethylidene-4,5a,6,7,8a,9-hexahydroazuleno[6,5-b]furan |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O/c1-9-4-5-12-10(2)6-15-14(7-13(9)12)11(3)8-16-15/h8,12-13H,1-2,4-7H2,3H3/t12-,13-/m1/s1 |
| InChI Key | IYXVWVHLIFWPEX-CHWSQXEVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18O |
| Molecular Weight | 214.30 g/mol |
| Exact Mass | 214.135765193 g/mol |
| Topological Polar Surface Area (TPSA) | 13.10 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.83 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (5aS,8aS)-1-methyl-5,8-dimethylidene-4,5a,6,7,8a,9-hexahydroazuleno[6,5-b]furan](https://plantaedb.com/storage/docs/compounds/2023/11/5as8as-1-methyl-58-dimethylidene-45a678a9-hexahydroazuleno65-bfuran.jpg "2D Structure of (5aS,8aS)-1-methyl-5,8-dimethylidene-4,5a,6,7,8a,9-hexahydroazuleno[6,5-b]furan")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.5871 | 58.71% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4290 | 42.90% |
| OATP2B1 inhibitior | - | 0.8542 | 85.42% |
| OATP1B1 inhibitior | + | 0.8968 | 89.68% |
| OATP1B3 inhibitior | + | 0.9507 | 95.07% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.8668 | 86.68% |
| P-glycoprotein inhibitior | - | 0.8986 | 89.86% |
| P-glycoprotein substrate | - | 0.9165 | 91.65% |
| CYP3A4 substrate | - | 0.5338 | 53.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6565 | 65.65% |
| CYP3A4 inhibition | - | 0.9461 | 94.61% |
| CYP2C9 inhibition | - | 0.7730 | 77.30% |
| CYP2C19 inhibition | + | 0.6037 | 60.37% |
| CYP2D6 inhibition | - | 0.8764 | 87.64% |
| CYP1A2 inhibition | + | 0.7415 | 74.15% |
| CYP2C8 inhibition | - | 0.6095 | 60.95% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.4429 | 44.29% |
| Eye corrosion | - | 0.8544 | 85.44% |
| Eye irritation | - | 0.6193 | 61.93% |
| Skin irritation | - | 0.5113 | 51.13% |
| Skin corrosion | - | 0.9361 | 93.61% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3809 | 38.09% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | + | 0.6353 | 63.53% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.5034 | 50.34% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8075 | 80.75% |
| Acute Oral Toxicity (c) | III | 0.7457 | 74.57% |
| Estrogen receptor binding | - | 0.8127 | 81.27% |
| Androgen receptor binding | + | 0.6153 | 61.53% |
| Thyroid receptor binding | - | 0.6247 | 62.47% |
| Glucocorticoid receptor binding | - | 0.6480 | 64.80% |
| Aromatase binding | - | 0.7324 | 73.24% |
| PPAR gamma | + | 0.6316 | 63.16% |
| Honey bee toxicity | - | 0.9193 | 91.93% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9581 | 95.81% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.01% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.62% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.98% | 95.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.56% | 86.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.77% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.62% | 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 | 10608682 |
| LOTUS | LTS0042860 |
| wikiData | Q105123054 |