Hawaiinolide D
| Internal ID | 83d1236a-c939-4e2e-9945-d14c457b93f0 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | [(1R,2S,6S,7R,9R,12S,13R,16S)-6-ethenyl-16-hydroxy-1,12-dimethyl-5-methylidene-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadecan-13-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O5/c1-6-14-12(2)7-8-16-15(14)11-18-22(25)20(16,4)10-9-17(26-13(3)23)21(22,5)19(24)27-18/h6,14-18,25H,1-2,7-11H2,3-5H3/t14-,15+,16+,17-,18-,20-,21-,22+/m1/s1 |
| InChI Key | AHMSSFUETQXFKM-LAURMEFLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H30O5 |
| Molecular Weight | 374.50 g/mol |
| Exact Mass | 374.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.17 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| CHEMBL3298358 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9844 | 98.44% |
| Caco-2 | - | 0.6459 | 64.59% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7481 | 74.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8756 | 87.56% |
| OATP1B3 inhibitior | - | 0.3900 | 39.00% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5624 | 56.24% |
| BSEP inhibitior | - | 0.6700 | 67.00% |
| P-glycoprotein inhibitior | - | 0.6560 | 65.60% |
| P-glycoprotein substrate | - | 0.7542 | 75.42% |
| CYP3A4 substrate | + | 0.7151 | 71.51% |
| CYP2C9 substrate | - | 0.8135 | 81.35% |
| CYP2D6 substrate | - | 0.8794 | 87.94% |
| CYP3A4 inhibition | - | 0.5899 | 58.99% |
| CYP2C9 inhibition | - | 0.8157 | 81.57% |
| CYP2C19 inhibition | - | 0.7325 | 73.25% |
| CYP2D6 inhibition | - | 0.9555 | 95.55% |
| CYP1A2 inhibition | + | 0.6095 | 60.95% |
| CYP2C8 inhibition | + | 0.6180 | 61.80% |
| CYP inhibitory promiscuity | - | 0.9122 | 91.22% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5665 | 56.65% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9372 | 93.72% |
| Skin irritation | + | 0.6147 | 61.47% |
| Skin corrosion | - | 0.9042 | 90.42% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6148 | 61.48% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6908 | 69.08% |
| skin sensitisation | - | 0.8413 | 84.13% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5585 | 55.85% |
| Acute Oral Toxicity (c) | III | 0.3535 | 35.35% |
| Estrogen receptor binding | + | 0.8455 | 84.55% |
| Androgen receptor binding | + | 0.7166 | 71.66% |
| Thyroid receptor binding | + | 0.6669 | 66.69% |
| Glucocorticoid receptor binding | + | 0.7976 | 79.76% |
| Aromatase binding | + | 0.7430 | 74.30% |
| PPAR gamma | + | 0.6612 | 66.12% |
| Honey bee toxicity | - | 0.6533 | 65.33% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9972 | 99.72% |
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 | 93.91% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.82% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.13% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.29% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.06% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.82% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.40% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.30% | 92.94% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.43% | 89.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.24% | 95.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.70% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.65% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.31% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.24% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.02% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.96% | 99.23% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.64% | 97.28% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.48% | 97.05% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.31% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.28% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 90683062 |
| LOTUS | LTS0174006 |
| wikiData | Q77280498 |