Pectenolone
| Internal ID | dd32b48d-a7cf-4cb6-b973-2066dc0dc654 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-20,22,24,34,37,41-42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37+/m1/s1 |
| InChI Key | ANEICJWUPVGZBQ-HEBVJZCOSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C40H52O3 |
| Molecular Weight | 580.80 g/mol |
| Exact Mass | 580.39164552 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 10.30 |
| Atomic LogP (AlogP) | 9.17 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| 16913-24-9 |
| (6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one |
| (6S)-6-hydroxy-3-((1E,3E,5E,7E,9E,11E,13E,15E)-18-((4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl)-2,4,4-trimethylcyclohex-2-en-1-one |
| RefChem:170643 |
| all-trans-Pectenolone |
| SCHEMBL42982 |
| CHEBI:230678 |
| DTXSID201347055 |
| LMPR01070068 |
| Q63391667 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9940 | 99.40% |
| Caco-2 | - | 0.8217 | 82.17% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8062 | 80.62% |
| OATP2B1 inhibitior | - | 0.5688 | 56.88% |
| OATP1B1 inhibitior | + | 0.8452 | 84.52% |
| OATP1B3 inhibitior | + | 0.9621 | 96.21% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9967 | 99.67% |
| P-glycoprotein inhibitior | + | 0.8084 | 80.84% |
| P-glycoprotein substrate | - | 0.5530 | 55.30% |
| CYP3A4 substrate | + | 0.6763 | 67.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8697 | 86.97% |
| CYP3A4 inhibition | - | 0.8291 | 82.91% |
| CYP2C9 inhibition | - | 0.7772 | 77.72% |
| CYP2C19 inhibition | - | 0.5213 | 52.13% |
| CYP2D6 inhibition | - | 0.9329 | 93.29% |
| CYP1A2 inhibition | - | 0.9117 | 91.17% |
| CYP2C8 inhibition | - | 0.6379 | 63.79% |
| CYP inhibitory promiscuity | - | 0.7341 | 73.41% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7628 | 76.28% |
| Carcinogenicity (trinary) | Non-required | 0.5685 | 56.85% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9138 | 91.38% |
| Skin irritation | - | 0.6947 | 69.47% |
| Skin corrosion | - | 0.9522 | 95.22% |
| Ames mutagenesis | - | 0.5491 | 54.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7679 | 76.79% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.7499 | 74.99% |
| skin sensitisation | + | 0.7598 | 75.98% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.7226 | 72.26% |
| Acute Oral Toxicity (c) | III | 0.6972 | 69.72% |
| Estrogen receptor binding | + | 0.8147 | 81.47% |
| Androgen receptor binding | + | 0.7822 | 78.22% |
| Thyroid receptor binding | + | 0.7055 | 70.55% |
| Glucocorticoid receptor binding | + | 0.8554 | 85.54% |
| Aromatase binding | + | 0.5494 | 54.94% |
| PPAR gamma | + | 0.7304 | 73.04% |
| Honey bee toxicity | - | 0.7380 | 73.80% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9611 | 96.11% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.74% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.02% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.42% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.04% | 96.09% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 90.48% | 97.47% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.78% | 98.95% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 87.22% | 92.97% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.96% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.12% | 93.99% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 85.93% | 95.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.86% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.79% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.28% | 100.00% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 83.22% | 100.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.10% | 90.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.06% | 90.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.95% | 92.94% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.69% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 16061214 |
| LOTUS | LTS0173734 |
| wikiData | Q63391667 |