Dhilirolide N
| Internal ID | 90f9e6d8-723d-452c-82cc-6dbb970fe406 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (1R,3R,5R,11R,14S,15R,18S)-5-acetyl-3,10,10,14,18-pentamethyl-20-methylidene-9,17,19-trioxahexacyclo[9.7.1.13,15.01,15.05,14.06,11]icos-6-ene-2,8,12,16-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H26O8/c1-11-20(6)10-22(12(2)26)14-8-16(28)32-19(4,5)25(14)15(27)9-21(22,7)23(11)18(30)31-13(3)24(23,33-25)17(20)29/h8,13H,1,9-10H2,2-7H3/t13-,20+,21-,22-,23+,24+,25-/m0/s1 |
| InChI Key | IDKFYPBAOUXQTL-JECTXCMLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H26O8 |
| Molecular Weight | 454.50 g/mol |
| Exact Mass | 454.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 1.79 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9899 | 98.99% |
| Caco-2 | - | 0.5903 | 59.03% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6966 | 69.66% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.8466 | 84.66% |
| OATP1B3 inhibitior | + | 0.8764 | 87.64% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9391 | 93.91% |
| P-glycoprotein inhibitior | - | 0.4861 | 48.61% |
| P-glycoprotein substrate | + | 0.5417 | 54.17% |
| CYP3A4 substrate | + | 0.6597 | 65.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8785 | 87.85% |
| CYP3A4 inhibition | + | 0.5997 | 59.97% |
| CYP2C9 inhibition | - | 0.8722 | 87.22% |
| CYP2C19 inhibition | - | 0.8509 | 85.09% |
| CYP2D6 inhibition | - | 0.9419 | 94.19% |
| CYP1A2 inhibition | - | 0.7414 | 74.14% |
| CYP2C8 inhibition | - | 0.5980 | 59.80% |
| CYP inhibitory promiscuity | - | 0.8821 | 88.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4636 | 46.36% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.8744 | 87.44% |
| Skin irritation | - | 0.5603 | 56.03% |
| Skin corrosion | - | 0.8569 | 85.69% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5635 | 56.35% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5426 | 54.26% |
| skin sensitisation | - | 0.6901 | 69.01% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6709 | 67.09% |
| Acute Oral Toxicity (c) | III | 0.5085 | 50.85% |
| Estrogen receptor binding | + | 0.7784 | 77.84% |
| Androgen receptor binding | + | 0.7641 | 76.41% |
| Thyroid receptor binding | + | 0.6306 | 63.06% |
| Glucocorticoid receptor binding | + | 0.5789 | 57.89% |
| Aromatase binding | + | 0.6960 | 69.60% |
| PPAR gamma | + | 0.6563 | 65.63% |
| Honey bee toxicity | - | 0.7661 | 76.61% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9956 | 99.56% |
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 | 94.98% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.75% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.74% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.24% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.57% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.97% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.27% | 89.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.46% | 85.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.30% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.60% | 85.14% |
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 | 139583475 |
| LOTUS | LTS0176805 |
| wikiData | Q75062989 |