6-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
| Internal ID | f25c12d0-392c-45b0-b91c-c1dcb31bc03b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 6-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one |
| SMILES (Canonical) | CC1=C(C2(CC(CC(C2CC1=O)(C)C)O)C)CO |
| SMILES (Isomeric) | CC1=C(C2(CC(CC(C2CC1=O)(C)C)O)C)CO |
| InChI | InChI=1S/C15H24O3/c1-9-11(8-16)15(4)7-10(17)6-14(2,3)13(15)5-12(9)18/h10,13,16-17H,5-8H2,1-4H3 |
| InChI Key | VIQTUXLCEPAHBZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O3 |
| Molecular Weight | 252.35 g/mol |
| Exact Mass | 252.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 2.07 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.8478 | 84.78% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7527 | 75.27% |
| OATP2B1 inhibitior | - | 0.8499 | 84.99% |
| OATP1B1 inhibitior | + | 0.9024 | 90.24% |
| OATP1B3 inhibitior | + | 0.9605 | 96.05% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7343 | 73.43% |
| BSEP inhibitior | - | 0.8773 | 87.73% |
| P-glycoprotein inhibitior | - | 0.9172 | 91.72% |
| P-glycoprotein substrate | - | 0.8465 | 84.65% |
| CYP3A4 substrate | + | 0.5206 | 52.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8777 | 87.77% |
| CYP3A4 inhibition | - | 0.6640 | 66.40% |
| CYP2C9 inhibition | - | 0.8651 | 86.51% |
| CYP2C19 inhibition | - | 0.8341 | 83.41% |
| CYP2D6 inhibition | - | 0.9187 | 91.87% |
| CYP1A2 inhibition | - | 0.8685 | 86.85% |
| CYP2C8 inhibition | - | 0.9435 | 94.35% |
| CYP inhibitory promiscuity | - | 0.6992 | 69.92% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9013 | 90.13% |
| Carcinogenicity (trinary) | Non-required | 0.6371 | 63.71% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | + | 0.7190 | 71.90% |
| Skin irritation | - | 0.6472 | 64.72% |
| Skin corrosion | - | 0.9692 | 96.92% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5762 | 57.62% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.7014 | 70.14% |
| skin sensitisation | - | 0.6112 | 61.12% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5333 | 53.33% |
| Acute Oral Toxicity (c) | III | 0.8069 | 80.69% |
| Estrogen receptor binding | - | 0.5737 | 57.37% |
| Androgen receptor binding | - | 0.5335 | 53.35% |
| Thyroid receptor binding | - | 0.5311 | 53.11% |
| Glucocorticoid receptor binding | - | 0.5209 | 52.09% |
| Aromatase binding | - | 0.5843 | 58.43% |
| PPAR gamma | - | 0.5664 | 56.64% |
| Honey bee toxicity | - | 0.8295 | 82.95% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9859 | 98.59% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.25% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.43% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.85% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.65% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.95% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.67% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.50% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.18% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.95% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 78072369 |
| LOTUS | LTS0095158 |
| wikiData | Q104199471 |