Aleurodiscal
| Internal ID | b0a597c7-8be9-4cde-bddd-b621bddb464d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | (1R,2Z,5S,6S,7S,9E,11S,13S,15R,16S,17S)-15-hydroxy-2,6,11,13-tetramethyl-16-propan-2-yl-5-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[9.7.0.03,7.013,17]octadeca-2,9-diene-10-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H48O7/c1-15(2)26-22-10-21-16(3)20-9-25(38-29-28(36)27(35)24(34)13-37-29)17(4)19(20)8-7-18(12-32)31(21,6)14-30(22,5)11-23(26)33/h7,12,15,17,19,21-29,33-36H,8-11,13-14H2,1-6H3/b18-7-,20-16-/t17-,19-,21+,22-,23+,24?,25-,26-,27?,28?,29?,30+,31+/m0/s1 |
| InChI Key | CDZNHIZHUOUKPS-WUFMIMRESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H48O7 |
| Molecular Weight | 532.70 g/mol |
| Exact Mass | 532.34000387 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.39 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9441 | 94.41% |
| Caco-2 | - | 0.7960 | 79.60% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8085 | 80.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8403 | 84.03% |
| OATP1B3 inhibitior | + | 0.9015 | 90.15% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6078 | 60.78% |
| P-glycoprotein inhibitior | - | 0.4562 | 45.62% |
| P-glycoprotein substrate | + | 0.6431 | 64.31% |
| CYP3A4 substrate | + | 0.7045 | 70.45% |
| CYP2C9 substrate | - | 0.7986 | 79.86% |
| CYP2D6 substrate | - | 0.8622 | 86.22% |
| CYP3A4 inhibition | - | 0.9051 | 90.51% |
| CYP2C9 inhibition | - | 0.8563 | 85.63% |
| CYP2C19 inhibition | - | 0.8890 | 88.90% |
| CYP2D6 inhibition | - | 0.9228 | 92.28% |
| CYP1A2 inhibition | - | 0.8004 | 80.04% |
| CYP2C8 inhibition | + | 0.5812 | 58.12% |
| CYP inhibitory promiscuity | - | 0.9271 | 92.71% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6346 | 63.46% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9406 | 94.06% |
| Skin irritation | - | 0.5612 | 56.12% |
| Skin corrosion | - | 0.9416 | 94.16% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7453 | 74.53% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5427 | 54.27% |
| skin sensitisation | - | 0.8490 | 84.90% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7706 | 77.06% |
| Acute Oral Toxicity (c) | III | 0.4420 | 44.20% |
| Estrogen receptor binding | + | 0.7059 | 70.59% |
| Androgen receptor binding | + | 0.7326 | 73.26% |
| Thyroid receptor binding | - | 0.5480 | 54.80% |
| Glucocorticoid receptor binding | + | 0.7233 | 72.33% |
| Aromatase binding | + | 0.6509 | 65.09% |
| PPAR gamma | + | 0.5714 | 57.14% |
| Honey bee toxicity | - | 0.6467 | 64.67% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5245 | 52.45% |
| Fish aquatic toxicity | + | 0.9859 | 98.59% |
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 |
|---|---|---|---|---|
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 96.59% | 85.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.45% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.14% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.41% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.17% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.03% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.52% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.49% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.53% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.62% | 96.77% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.00% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.39% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.85% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.21% | 95.50% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.79% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.24% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.73% | 91.49% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.37% | 92.88% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.24% | 91.24% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.06% | 97.14% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.38% | 83.57% |
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 | 139585666 |
| LOTUS | LTS0249648 |
| wikiData | Q77488879 |