2alpha,11-Dihydroxy-6-oxodrim-7-ene
| Internal ID | 2a4afce8-8817-4189-9e89-218eae9bb405 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (4S,4aR,6S,8aS)-6-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O3/c1-9-5-12(18)13-14(2,3)6-10(17)7-15(13,4)11(9)8-16/h5,10-11,13,16-17H,6-8H2,1-4H3/t10-,11-,13-,15+/m0/s1 |
| InChI Key | QXTBAOJTASJFAD-TZQJONAQSA-N |
| Popularity | 3 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 | 1.30 |
| Atomic LogP (AlogP) | 1.93 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| (4S,4aR,6S,8aS)-6-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one |
| RefChem:90025 |
| CHEMBL1077570 |
| CHEBI:197783 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.8149 | 81.49% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7527 | 75.27% |
| OATP2B1 inhibitior | - | 0.8495 | 84.95% |
| OATP1B1 inhibitior | + | 0.8919 | 89.19% |
| OATP1B3 inhibitior | + | 0.9605 | 96.05% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7343 | 73.43% |
| BSEP inhibitior | - | 0.9392 | 93.92% |
| P-glycoprotein inhibitior | - | 0.9508 | 95.08% |
| P-glycoprotein substrate | - | 0.8000 | 80.00% |
| CYP3A4 substrate | + | 0.5522 | 55.22% |
| 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 | - | 0.9412 | 94.12% |
| CYP inhibitory promiscuity | - | 0.6992 | 69.92% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9013 | 90.13% |
| Carcinogenicity (trinary) | Non-required | 0.6371 | 63.71% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.6575 | 65.75% |
| Skin irritation | - | 0.6472 | 64.72% |
| Skin corrosion | - | 0.9692 | 96.92% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5338 | 53.38% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5235 | 52.35% |
| skin sensitisation | - | 0.6112 | 61.12% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4923 | 49.23% |
| Acute Oral Toxicity (c) | III | 0.8069 | 80.69% |
| Estrogen receptor binding | - | 0.5539 | 55.39% |
| Androgen receptor binding | - | 0.5474 | 54.74% |
| Thyroid receptor binding | + | 0.5552 | 55.52% |
| Glucocorticoid receptor binding | - | 0.5312 | 53.12% |
| Aromatase binding | - | 0.8339 | 83.39% |
| PPAR gamma | - | 0.7893 | 78.93% |
| Honey bee toxicity | - | 0.9131 | 91.31% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.08% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.43% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.82% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.71% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.40% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.15% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.45% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.14% | 96.43% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.84% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.73% | 95.93% |
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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| PubChem | 44480215 |
| LOTUS | LTS0024631 |
| wikiData | Q75055164 |