Dhilirolide H
| Internal ID | ef97271a-f29d-4e02-bff9-c3bab89d59ee |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | methyl (1R,2S,9R,12R,14R,16R)-16-acetyloxy-9-hydroxy-2,6,6,11,14-pentamethyl-17-methylidene-8,15-dioxo-7-oxatetracyclo[12.2.1.02,12.05,10]heptadeca-4,10-diene-1-carboxylate |
| SMILES (Canonical) | CC1=C2C(C(=O)OC(C2=CCC3(C1CC4(C(=C)C3(C(C4=O)OC(=O)C)C(=O)OC)C)C)(C)C)O |
| SMILES (Isomeric) | CC1=C2[C@H](C(=O)OC(C2=CC[C@]3([C@@H]1C[C@@]4(C(=C)[C@]3([C@H](C4=O)OC(=O)C)C(=O)OC)C)C)(C)C)O |
| InChI | InChI=1S/C26H32O8/c1-12-16-11-24(6)13(2)26(22(31)32-8,20(19(24)29)33-14(3)27)25(16,7)10-9-15-17(12)18(28)21(30)34-23(15,4)5/h9,16,18,20,28H,2,10-11H2,1,3-8H3/t16-,18-,20+,24-,25+,26+/m1/s1 |
| InChI Key | MZDDZQHJGYVFIB-MWOFKKPWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H32O8 |
| Molecular Weight | 472.50 g/mol |
| Exact Mass | 472.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 2.59 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9817 | 98.17% |
| Caco-2 | - | 0.6155 | 61.55% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6312 | 63.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8606 | 86.06% |
| OATP1B3 inhibitior | + | 0.8676 | 86.76% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7282 | 72.82% |
| P-glycoprotein inhibitior | + | 0.6549 | 65.49% |
| P-glycoprotein substrate | + | 0.5659 | 56.59% |
| CYP3A4 substrate | + | 0.6883 | 68.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8774 | 87.74% |
| CYP3A4 inhibition | + | 0.6326 | 63.26% |
| CYP2C9 inhibition | - | 0.8030 | 80.30% |
| CYP2C19 inhibition | - | 0.8174 | 81.74% |
| CYP2D6 inhibition | - | 0.9373 | 93.73% |
| CYP1A2 inhibition | - | 0.7097 | 70.97% |
| CYP2C8 inhibition | + | 0.4612 | 46.12% |
| CYP inhibitory promiscuity | - | 0.8863 | 88.63% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5510 | 55.10% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.8823 | 88.23% |
| Skin irritation | - | 0.6070 | 60.70% |
| Skin corrosion | - | 0.9330 | 93.30% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6422 | 64.22% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6073 | 60.73% |
| skin sensitisation | - | 0.7287 | 72.87% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5792 | 57.92% |
| Acute Oral Toxicity (c) | III | 0.4425 | 44.25% |
| Estrogen receptor binding | + | 0.7201 | 72.01% |
| Androgen receptor binding | + | 0.7291 | 72.91% |
| Thyroid receptor binding | + | 0.6305 | 63.05% |
| Glucocorticoid receptor binding | + | 0.6798 | 67.98% |
| Aromatase binding | + | 0.6882 | 68.82% |
| PPAR gamma | + | 0.5565 | 55.65% |
| Honey bee toxicity | - | 0.6419 | 64.19% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9948 | 99.48% |
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 | 98.35% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.87% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.17% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.94% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.50% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.62% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.20% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.94% | 94.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.36% | 91.24% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.12% | 97.28% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.06% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.70% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.02% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.27% | 94.73% |
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 | 139588162 |
| LOTUS | LTS0081608 |
| wikiData | Q105175370 |