(2R,3R,4S,4aR,8aR)-2-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one
| Internal ID | 0ec0df3a-4241-4d3d-bd20-56225c48a48f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | (2R,3R,4S,4aR,8aR)-2-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O3/c1-9-10(8-16)15(4)7-5-6-14(2,3)13(15)12(18)11(9)17/h9-11,13,16-17H,5-8H2,1-4H3/t9-,10+,11-,13-,15-/m1/s1 |
| InChI Key | VYPHPGCDLVZOIM-VZLBPVOXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H26O3 |
| Molecular Weight | 254.36 g/mol |
| Exact Mass | 254.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.01 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | + | 0.6639 | 66.39% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8162 | 81.62% |
| OATP2B1 inhibitior | - | 0.8467 | 84.67% |
| OATP1B1 inhibitior | + | 0.8434 | 84.34% |
| OATP1B3 inhibitior | + | 0.9071 | 90.71% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6314 | 63.14% |
| BSEP inhibitior | - | 0.8785 | 87.85% |
| P-glycoprotein inhibitior | - | 0.9229 | 92.29% |
| P-glycoprotein substrate | - | 0.9325 | 93.25% |
| CYP3A4 substrate | - | 0.5066 | 50.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7698 | 76.98% |
| CYP3A4 inhibition | - | 0.8278 | 82.78% |
| CYP2C9 inhibition | - | 0.5872 | 58.72% |
| CYP2C19 inhibition | - | 0.8602 | 86.02% |
| CYP2D6 inhibition | - | 0.9378 | 93.78% |
| CYP1A2 inhibition | - | 0.6380 | 63.80% |
| CYP2C8 inhibition | - | 0.9606 | 96.06% |
| CYP inhibitory promiscuity | - | 0.8321 | 83.21% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.7209 | 72.09% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | - | 0.6682 | 66.82% |
| Skin irritation | - | 0.6918 | 69.18% |
| Skin corrosion | - | 0.9723 | 97.23% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6479 | 64.79% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5425 | 54.25% |
| skin sensitisation | - | 0.6941 | 69.41% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5085 | 50.85% |
| Acute Oral Toxicity (c) | III | 0.7707 | 77.07% |
| Estrogen receptor binding | - | 0.5665 | 56.65% |
| Androgen receptor binding | + | 0.5449 | 54.49% |
| Thyroid receptor binding | + | 0.5139 | 51.39% |
| Glucocorticoid receptor binding | - | 0.5544 | 55.44% |
| Aromatase binding | - | 0.6589 | 65.89% |
| PPAR gamma | - | 0.8231 | 82.31% |
| Honey bee toxicity | - | 0.9464 | 94.64% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.02% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.33% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.32% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.49% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.78% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.58% | 83.82% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.06% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.06% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.21% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.38% | 100.00% |
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 | 163076960 |
| LOTUS | LTS0015616 |
| wikiData | Q105299132 |