4-Hydroxy-11,12,13-trinor-5-eudesmen-7-one
| Internal ID | d4cd9fca-8d9d-44d3-bb6d-0fdb8eff47d3 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (4aS,8R)-8-hydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one |
| SMILES (Canonical) | CC12CCCC(C1=CC(=O)CC2)(C)O |
| SMILES (Isomeric) | C[C@@]12CCC[C@@](C1=CC(=O)CC2)(C)O |
| InChI | InChI=1S/C12H18O2/c1-11-5-3-6-12(2,14)10(11)8-9(13)4-7-11/h8,14H,3-7H2,1-2H3/t11-,12+/m0/s1 |
| InChI Key | NGTFVDVHOJMAJY-NWDGAFQWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H18O2 |
| Molecular Weight | 194.27 g/mol |
| Exact Mass | 194.130679813 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 2.22 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 133369-42-3 |
| (4aS,8R)-8-hydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one |
| SCHEMBL22946346 |
| AKOS040761137 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9693 | 96.93% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7237 | 72.37% |
| OATP2B1 inhibitior | - | 0.8408 | 84.08% |
| OATP1B1 inhibitior | + | 0.9065 | 90.65% |
| OATP1B3 inhibitior | + | 0.9828 | 98.28% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6901 | 69.01% |
| BSEP inhibitior | - | 0.8567 | 85.67% |
| P-glycoprotein inhibitior | - | 0.9514 | 95.14% |
| P-glycoprotein substrate | - | 0.9466 | 94.66% |
| CYP3A4 substrate | - | 0.5370 | 53.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8650 | 86.50% |
| CYP3A4 inhibition | - | 0.8290 | 82.90% |
| CYP2C9 inhibition | - | 0.8528 | 85.28% |
| CYP2C19 inhibition | - | 0.6125 | 61.25% |
| CYP2D6 inhibition | - | 0.9258 | 92.58% |
| CYP1A2 inhibition | - | 0.8724 | 87.24% |
| CYP2C8 inhibition | - | 0.9577 | 95.77% |
| CYP inhibitory promiscuity | - | 0.9109 | 91.09% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4552 | 45.52% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | + | 0.7793 | 77.93% |
| Skin irritation | + | 0.5179 | 51.79% |
| Skin corrosion | - | 0.9636 | 96.36% |
| Ames mutagenesis | - | 0.6754 | 67.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8248 | 82.48% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5822 | 58.22% |
| skin sensitisation | + | 0.5974 | 59.74% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8424 | 84.24% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6472 | 64.72% |
| Acute Oral Toxicity (c) | III | 0.7215 | 72.15% |
| Estrogen receptor binding | - | 0.8649 | 86.49% |
| Androgen receptor binding | - | 0.5635 | 56.35% |
| Thyroid receptor binding | - | 0.7934 | 79.34% |
| Glucocorticoid receptor binding | - | 0.7457 | 74.57% |
| Aromatase binding | - | 0.6865 | 68.65% |
| PPAR gamma | - | 0.7058 | 70.58% |
| Honey bee toxicity | - | 0.9619 | 96.19% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9705 | 97.05% |
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 | 96.62% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.51% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.49% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.78% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.13% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.69% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.10% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.07% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.05% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.03% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.17% | 82.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.97% | 85.14% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.28% | 85.30% |
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