6-hydroxy-6-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methyl-1-(1H-pyrrol-2-yl)hexa-2,4-dien-1-one
| Internal ID | 950e908c-2696-4971-85b4-5b984b4ed597 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 6-hydroxy-6-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methyl-1-(1H-pyrrol-2-yl)hexa-2,4-dien-1-one |
| SMILES (Canonical) | CC(=CC(=O)C1=CC=CN1)C=CC(C2(CCC(O2)C(C)(C)O)C)O |
| SMILES (Isomeric) | CC(=CC(=O)C1=CC=CN1)C=CC(C2(CCC(O2)C(C)(C)O)C)O |
| InChI | InChI=1S/C19H27NO4/c1-13(12-15(21)14-6-5-11-20-14)7-8-16(22)19(4)10-9-17(24-19)18(2,3)23/h5-8,11-12,16-17,20,22-23H,9-10H2,1-4H3 |
| InChI Key | RAOJTUXTTFNKEN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H27NO4 |
| Molecular Weight | 333.40 g/mol |
| Exact Mass | 333.19400834 g/mol |
| Topological Polar Surface Area (TPSA) | 82.60 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.77 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 6-hydroxy-6-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methyl-1-(1H-pyrrol-2-yl)hexa-2,4-dien-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/fed90580-7fa8-11ee-a00a-a16ec4c077f0.jpg "2D Structure of 6-hydroxy-6-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methyl-1-(1H-pyrrol-2-yl)hexa-2,4-dien-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9696 | 96.96% |
| Caco-2 | - | 0.6347 | 63.47% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.3636 | 36.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8947 | 89.47% |
| OATP1B3 inhibitior | + | 0.9326 | 93.26% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6909 | 69.09% |
| P-glycoprotein inhibitior | - | 0.8455 | 84.55% |
| P-glycoprotein substrate | - | 0.5477 | 54.77% |
| CYP3A4 substrate | + | 0.6457 | 64.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8517 | 85.17% |
| CYP3A4 inhibition | - | 0.8594 | 85.94% |
| CYP2C9 inhibition | - | 0.6465 | 64.65% |
| CYP2C19 inhibition | - | 0.7034 | 70.34% |
| CYP2D6 inhibition | - | 0.8754 | 87.54% |
| CYP1A2 inhibition | - | 0.5315 | 53.15% |
| CYP2C8 inhibition | - | 0.6159 | 61.59% |
| CYP inhibitory promiscuity | - | 0.5075 | 50.75% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8628 | 86.28% |
| Carcinogenicity (trinary) | Non-required | 0.5421 | 54.21% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | - | 0.9486 | 94.86% |
| Skin irritation | - | 0.6921 | 69.21% |
| Skin corrosion | - | 0.8858 | 88.58% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3881 | 38.81% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7278 | 72.78% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8660 | 86.60% |
| Acute Oral Toxicity (c) | III | 0.6033 | 60.33% |
| Estrogen receptor binding | + | 0.8256 | 82.56% |
| Androgen receptor binding | - | 0.5927 | 59.27% |
| Thyroid receptor binding | + | 0.8428 | 84.28% |
| Glucocorticoid receptor binding | + | 0.6211 | 62.11% |
| Aromatase binding | + | 0.7324 | 73.24% |
| PPAR gamma | - | 0.5340 | 53.40% |
| Honey bee toxicity | - | 0.8303 | 83.03% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.4480 | 44.80% |
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 | 98.79% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.50% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.20% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.81% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.43% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.58% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.23% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.59% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.54% | 97.25% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.14% | 92.88% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.83% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.72% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.75% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.61% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.90% | 100.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.50% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.89% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.26% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 72771780 |
| LOTUS | LTS0030236 |
| wikiData | Q104196417 |