(-)-(1R,6S,7S,10R)-1-Hydroxycadinan-3-En-5-One
| Internal ID | 065db72d-3610-42b0-ab51-29a5307efefe |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (4aR,5R,8S,8aS)-4a-hydroxy-2,5-dimethyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydronaphthalen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O2/c1-9(2)12-6-5-11(4)15(17)8-7-10(3)14(16)13(12)15/h7,9,11-13,17H,5-6,8H2,1-4H3/t11-,12+,13-,15-/m1/s1 |
| InChI Key | DTKVUCPWKSABCL-QVHKTLOISA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H24O2 |
| Molecular Weight | 236.35 g/mol |
| Exact Mass | 236.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.95 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (4aR,5R,8S,8aS)-4a-hydroxy-2,5-dimethyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydronaphthalen-1-one |
| RefChem:67593 |
| CHEMBL462776 |
| CHEBI:206380 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7862 | 78.62% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7273 | 72.73% |
| OATP2B1 inhibitior | - | 0.8424 | 84.24% |
| OATP1B1 inhibitior | + | 0.9368 | 93.68% |
| OATP1B3 inhibitior | + | 0.9511 | 95.11% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.8836 | 88.36% |
| P-glycoprotein inhibitior | - | 0.9336 | 93.36% |
| P-glycoprotein substrate | - | 0.8543 | 85.43% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8829 | 88.29% |
| CYP3A4 inhibition | - | 0.8498 | 84.98% |
| CYP2C9 inhibition | - | 0.8027 | 80.27% |
| CYP2C19 inhibition | - | 0.5800 | 58.00% |
| CYP2D6 inhibition | - | 0.9583 | 95.83% |
| CYP1A2 inhibition | - | 0.8184 | 81.84% |
| CYP2C8 inhibition | - | 0.9578 | 95.78% |
| CYP inhibitory promiscuity | - | 0.8930 | 89.30% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4845 | 48.45% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.8080 | 80.80% |
| Skin irritation | + | 0.6407 | 64.07% |
| Skin corrosion | - | 0.9667 | 96.67% |
| Ames mutagenesis | - | 0.7570 | 75.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5086 | 50.86% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.6774 | 67.74% |
| skin sensitisation | + | 0.5682 | 56.82% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.5720 | 57.20% |
| Acute Oral Toxicity (c) | III | 0.6434 | 64.34% |
| Estrogen receptor binding | - | 0.7067 | 70.67% |
| Androgen receptor binding | + | 0.5699 | 56.99% |
| Thyroid receptor binding | - | 0.6523 | 65.23% |
| Glucocorticoid receptor binding | - | 0.7161 | 71.61% |
| Aromatase binding | - | 0.8016 | 80.16% |
| PPAR gamma | - | 0.6968 | 69.68% |
| Honey bee toxicity | - | 0.9418 | 94.18% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9846 | 98.46% |
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 | 95.25% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.43% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.06% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.90% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.09% | 94.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.00% | 96.47% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.34% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.16% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.08% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.11% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.91% | 86.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.98% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.24% | 90.08% |
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 | 11207108 |
| LOTUS | LTS0269695 |
| wikiData | Q104988847 |