Azuleno(5,6-c)furan-3(1H)-one, 5,6,7,7a,8,9-hexahydro-8-hydroxy-6,6,8-trimethyl-, (7aS,8S)-
| Internal ID | 5e67cec8-d7bd-4837-b1f1-583a276b0063 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | (5S,5aS)-5-hydroxy-5,7,7-trimethyl-4,5a,6,8-tetrahydro-3H-azuleno[5,6-c]furan-1-one |
| SMILES (Canonical) | CC1(CC2C(=CC3=C(CC2(C)O)COC3=O)C1)C |
| SMILES (Isomeric) | C[C@@]1(CC2=C(C=C3[C@@H]1CC(C3)(C)C)C(=O)OC2)O |
| InChI | InChI=1S/C15H20O3/c1-14(2)5-9-4-11-10(8-18-13(11)16)6-15(3,17)12(9)7-14/h4,12,17H,5-8H2,1-3H3/t12-,15-/m0/s1 |
| InChI Key | UAGRYLZLTBLSDQ-WFASDCNBSA-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 | 1.40 |
| Atomic LogP (AlogP) | 2.36 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| Azuleno(5,6-c)furan-3(1H)-one, 5,6,7,7a,8,9-hexahydro-8-hydroxy-6,6,8-trimethyl-, (7aS,8S)- |
| DTXSID30222930 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.8459 | 84.59% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7164 | 71.64% |
| OATP2B1 inhibitior | - | 0.8465 | 84.65% |
| OATP1B1 inhibitior | + | 0.9388 | 93.88% |
| OATP1B3 inhibitior | + | 0.9686 | 96.86% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8257 | 82.57% |
| P-glycoprotein inhibitior | - | 0.9251 | 92.51% |
| P-glycoprotein substrate | - | 0.8713 | 87.13% |
| CYP3A4 substrate | + | 0.5513 | 55.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8914 | 89.14% |
| CYP3A4 inhibition | - | 0.8756 | 87.56% |
| CYP2C9 inhibition | - | 0.7448 | 74.48% |
| CYP2C19 inhibition | - | 0.7804 | 78.04% |
| CYP2D6 inhibition | - | 0.9309 | 93.09% |
| CYP1A2 inhibition | - | 0.7114 | 71.14% |
| CYP2C8 inhibition | - | 0.9528 | 95.28% |
| CYP inhibitory promiscuity | - | 0.9287 | 92.87% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5660 | 56.60% |
| Eye corrosion | - | 0.9754 | 97.54% |
| Eye irritation | - | 0.7296 | 72.96% |
| Skin irritation | - | 0.6399 | 63.99% |
| Skin corrosion | - | 0.9370 | 93.70% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3964 | 39.64% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.6941 | 69.41% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7503 | 75.03% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.6368 | 63.68% |
| Acute Oral Toxicity (c) | III | 0.5679 | 56.79% |
| Estrogen receptor binding | + | 0.5774 | 57.74% |
| Androgen receptor binding | - | 0.6015 | 60.15% |
| Thyroid receptor binding | + | 0.5436 | 54.36% |
| Glucocorticoid receptor binding | - | 0.4707 | 47.07% |
| Aromatase binding | - | 0.7152 | 71.52% |
| PPAR gamma | - | 0.6378 | 63.78% |
| Honey bee toxicity | - | 0.9204 | 92.04% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9713 | 97.13% |
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 | 96.46% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.89% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.64% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.90% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.81% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.30% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.25% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.22% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.76% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.93% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.94% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 155912 |
| LOTUS | LTS0201887 |
| wikiData | Q83101287 |