5alpha,10alpha,11-Trihydroxyamorphan-3-one
| Internal ID | 6285d864-f82e-4938-8ec3-e8d3649999f5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (3R,4S,4aS,5S,8R,8aS)-4,8-dihydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O4/c1-8-11(16)7-10-12(13(8)17)9(14(2,3)18)5-6-15(10,4)19/h8-10,12-13,17-19H,5-7H2,1-4H3/t8-,9-,10-,12-,13+,15+/m0/s1 |
| InChI Key | ZASMGHSREUVBCZ-PBUJQPSHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H26O4 |
| Molecular Weight | 270.36 g/mol |
| Exact Mass | 270.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 1.12 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | - | 0.5451 | 54.51% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7924 | 79.24% |
| OATP2B1 inhibitior | - | 0.8505 | 85.05% |
| OATP1B1 inhibitior | + | 0.9208 | 92.08% |
| OATP1B3 inhibitior | + | 0.9453 | 94.53% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7571 | 75.71% |
| BSEP inhibitior | - | 0.9122 | 91.22% |
| P-glycoprotein inhibitior | - | 0.8840 | 88.40% |
| P-glycoprotein substrate | - | 0.8035 | 80.35% |
| CYP3A4 substrate | + | 0.6009 | 60.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7592 | 75.92% |
| CYP3A4 inhibition | - | 0.7795 | 77.95% |
| CYP2C9 inhibition | - | 0.8530 | 85.30% |
| CYP2C19 inhibition | - | 0.9137 | 91.37% |
| CYP2D6 inhibition | - | 0.9731 | 97.31% |
| CYP1A2 inhibition | - | 0.7033 | 70.33% |
| CYP2C8 inhibition | - | 0.8674 | 86.74% |
| CYP inhibitory promiscuity | - | 0.9724 | 97.24% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6673 | 66.73% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.8730 | 87.30% |
| Skin irritation | + | 0.6163 | 61.63% |
| Skin corrosion | - | 0.9373 | 93.73% |
| Ames mutagenesis | - | 0.7669 | 76.69% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7994 | 79.94% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6027 | 60.27% |
| skin sensitisation | - | 0.6789 | 67.89% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.5726 | 57.26% |
| Acute Oral Toxicity (c) | III | 0.4834 | 48.34% |
| Estrogen receptor binding | + | 0.5388 | 53.88% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.5250 | 52.50% |
| Glucocorticoid receptor binding | - | 0.5165 | 51.65% |
| Aromatase binding | - | 0.7318 | 73.18% |
| PPAR gamma | - | 0.7000 | 70.00% |
| Honey bee toxicity | - | 0.8637 | 86.37% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9748 | 97.48% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.21% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.16% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.52% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.71% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.39% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.82% | 97.05% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.30% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.75% | 96.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.88% | 93.04% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.22% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.07% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.58% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.57% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.19% | 96.77% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.28% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 16109853 |
| LOTUS | LTS0009296 |
| wikiData | Q77380083 |