Phomenolactone
| Internal ID | e80a8487-60af-4db8-88b4-404f127a3513 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 4-hydroxy-6-[(1E,5E,9E,13E,15Z)-4,8,12-trihydroxy-15-(hydroxymethyl)-11,13,17,19,21-pentamethyltricosa-1,5,9,13,15-pentaenyl]oxan-2-one |
| SMILES (Canonical) | CCC(C)CC(C)CC(C)C=C(CO)C=C(C)C(C(C)C=CC(CC=CC(CC=CC1CC(CC(=O)O1)O)O)O)O |
| SMILES (Isomeric) | CCC(C)CC(C)CC(C)/C=C(\CO)/C=C(\C)/C(C(C)/C=C/C(C/C=C/C(C/C=C/C1CC(CC(=O)O1)O)O)O)O |
| InChI | InChI=1S/C34H56O7/c1-7-23(2)16-24(3)17-25(4)18-28(22-35)19-27(6)34(40)26(5)14-15-30(37)11-8-10-29(36)12-9-13-32-20-31(38)21-33(39)41-32/h8-10,13-15,18-19,23-26,29-32,34-38,40H,7,11-12,16-17,20-22H2,1-6H3/b10-8+,13-9+,15-14+,27-19+,28-18- |
| InChI Key | WARAHFBYZHPXNP-CMKJWTFASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C34H56O7 |
| Molecular Weight | 576.80 g/mol |
| Exact Mass | 576.40260412 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.18 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 18 |
| 83652-16-8 |
| 4-hydroxy-6-[(1E,5E,9E,13E,15Z)-4,8,12-trihydroxy-15-(hydroxymethyl)-11,13,17,19,21-pentamethyltricosa-1,5,9,13,15-pentaenyl]oxan-2-one |
| 2H-Pyran-2-one, tetrahydro-4-hydroxy-6-(4,8,12-trihydroxy-15-(hydroxymethyl)-11,13,17,19,21-pentamethyl-1,5,9,13,15-tri-cosapentaenyl)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9508 | 95.08% |
| Caco-2 | - | 0.8349 | 83.49% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.6564 | 65.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8136 | 81.36% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8923 | 89.23% |
| P-glycoprotein inhibitior | + | 0.6499 | 64.99% |
| P-glycoprotein substrate | + | 0.6746 | 67.46% |
| CYP3A4 substrate | + | 0.6476 | 64.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8801 | 88.01% |
| CYP3A4 inhibition | + | 0.5140 | 51.40% |
| CYP2C9 inhibition | - | 0.8881 | 88.81% |
| CYP2C19 inhibition | - | 0.7130 | 71.30% |
| CYP2D6 inhibition | - | 0.9036 | 90.36% |
| CYP1A2 inhibition | - | 0.7899 | 78.99% |
| CYP2C8 inhibition | + | 0.6392 | 63.92% |
| CYP inhibitory promiscuity | - | 0.8924 | 89.24% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8613 | 86.13% |
| Carcinogenicity (trinary) | Non-required | 0.6961 | 69.61% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.9313 | 93.13% |
| Skin irritation | - | 0.7014 | 70.14% |
| Skin corrosion | - | 0.9552 | 95.52% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6461 | 64.61% |
| Micronuclear | - | 0.8041 | 80.41% |
| Hepatotoxicity | + | 0.6481 | 64.81% |
| skin sensitisation | - | 0.8122 | 81.22% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6139 | 61.39% |
| Acute Oral Toxicity (c) | III | 0.6633 | 66.33% |
| Estrogen receptor binding | + | 0.7673 | 76.73% |
| Androgen receptor binding | + | 0.6106 | 61.06% |
| Thyroid receptor binding | - | 0.4934 | 49.34% |
| Glucocorticoid receptor binding | + | 0.7265 | 72.65% |
| Aromatase binding | + | 0.5798 | 57.98% |
| PPAR gamma | + | 0.6105 | 61.05% |
| Honey bee toxicity | - | 0.7135 | 71.35% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.7987 | 79.87% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.62% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.55% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.78% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.51% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.21% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.84% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.37% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.32% | 97.79% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.43% | 98.59% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.99% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.53% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.43% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.30% | 97.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.19% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.99% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.16% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.02% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.69% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.44% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.16% | 90.08% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.15% | 96.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.24% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.18% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6439665 |
| LOTUS | LTS0035847 |
| wikiData | Q77561354 |