Durumolide F
| Internal ID | 0daa5993-24e2-4500-a4bf-8162224be938 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones > Cembranolides |
| IUPAC Name | [(3aR,5S,6S,9E,13E,15aS)-5,6-dihydroxy-10,14-dimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-6-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O6/c1-14-7-5-8-15(2)11-19-18(16(3)21(25)28-19)12-20(24)22(26,10-6-9-14)13-27-17(4)23/h8-9,18-20,24,26H,3,5-7,10-13H2,1-2,4H3/b14-9+,15-8+/t18-,19+,20+,22+/m1/s1 |
| InChI Key | CDXVBNORRKJMSI-KAHSAZPLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H32O6 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.99 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEMBL559444 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9496 | 94.96% |
| Caco-2 | - | 0.5305 | 53.05% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7707 | 77.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9086 | 90.86% |
| OATP1B3 inhibitior | + | 0.9498 | 94.98% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7564 | 75.64% |
| BSEP inhibitior | + | 0.6208 | 62.08% |
| P-glycoprotein inhibitior | - | 0.6160 | 61.60% |
| P-glycoprotein substrate | - | 0.7301 | 73.01% |
| CYP3A4 substrate | + | 0.6486 | 64.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8894 | 88.94% |
| CYP3A4 inhibition | - | 0.5196 | 51.96% |
| CYP2C9 inhibition | - | 0.6715 | 67.15% |
| CYP2C19 inhibition | - | 0.7708 | 77.08% |
| CYP2D6 inhibition | - | 0.9455 | 94.55% |
| CYP1A2 inhibition | - | 0.5589 | 55.89% |
| CYP2C8 inhibition | + | 0.5630 | 56.30% |
| CYP inhibitory promiscuity | - | 0.9577 | 95.77% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5958 | 59.58% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.8755 | 87.55% |
| Skin irritation | + | 0.6031 | 60.31% |
| Skin corrosion | - | 0.9370 | 93.70% |
| Ames mutagenesis | - | 0.6008 | 60.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4378 | 43.78% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5880 | 58.80% |
| skin sensitisation | - | 0.9093 | 90.93% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.7101 | 71.01% |
| Acute Oral Toxicity (c) | III | 0.3794 | 37.94% |
| Estrogen receptor binding | + | 0.6810 | 68.10% |
| Androgen receptor binding | + | 0.5935 | 59.35% |
| Thyroid receptor binding | - | 0.5267 | 52.67% |
| Glucocorticoid receptor binding | + | 0.8582 | 85.82% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.5832 | 58.32% |
| Honey bee toxicity | - | 0.7552 | 75.52% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9878 | 98.78% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.36% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.15% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.36% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.50% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.32% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.74% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.58% | 98.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.34% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.70% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.67% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.42% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 86.14% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.27% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.17% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.28% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.25% | 91.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.23% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.19% | 95.89% |
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 | 44188458 |
| LOTUS | LTS0196299 |
| wikiData | Q104955309 |