3,6-Dihydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylic acid
| Internal ID | a7c6eee4-173d-4052-8207-efadba0ddf85 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | 3,6-dihydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O4/c1-8-9(16)7-10-14(2,3)11(17)5-6-15(10,4)12(8)13(18)19/h8-12,16-17H,5-7H2,1-4H3,(H,18,19) |
| InChI Key | DPGIZEKTZBZVBZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H26O4 |
| Molecular Weight | 270.36 g/mol |
| Exact Mass | 270.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.89 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | - | 0.5929 | 59.29% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8525 | 85.25% |
| OATP2B1 inhibitior | - | 0.8517 | 85.17% |
| OATP1B1 inhibitior | + | 0.9023 | 90.23% |
| OATP1B3 inhibitior | + | 0.9364 | 93.64% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7821 | 78.21% |
| BSEP inhibitior | - | 0.9190 | 91.90% |
| P-glycoprotein inhibitior | - | 0.9332 | 93.32% |
| P-glycoprotein substrate | - | 0.9372 | 93.72% |
| CYP3A4 substrate | + | 0.6022 | 60.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8413 | 84.13% |
| CYP3A4 inhibition | - | 0.8438 | 84.38% |
| CYP2C9 inhibition | - | 0.9286 | 92.86% |
| CYP2C19 inhibition | - | 0.9657 | 96.57% |
| CYP2D6 inhibition | - | 0.9756 | 97.56% |
| CYP1A2 inhibition | - | 0.8528 | 85.28% |
| CYP2C8 inhibition | - | 0.9408 | 94.08% |
| CYP inhibitory promiscuity | - | 0.9814 | 98.14% |
| UGT catelyzed | - | 0.6638 | 66.38% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7433 | 74.33% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.8846 | 88.46% |
| Skin irritation | + | 0.6604 | 66.04% |
| Skin corrosion | - | 0.9458 | 94.58% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6046 | 60.46% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5734 | 57.34% |
| skin sensitisation | - | 0.6283 | 62.83% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7491 | 74.91% |
| Acute Oral Toxicity (c) | III | 0.8421 | 84.21% |
| Estrogen receptor binding | + | 0.6246 | 62.46% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.4914 | 49.14% |
| Glucocorticoid receptor binding | - | 0.5462 | 54.62% |
| Aromatase binding | - | 0.7021 | 70.21% |
| PPAR gamma | - | 0.8218 | 82.18% |
| Honey bee toxicity | - | 0.8355 | 83.55% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9874 | 98.74% |
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 | 95.39% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.88% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.52% | 90.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.40% | 96.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.43% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.60% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.05% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.25% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.17% | 82.69% |
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 | 163065179 |
| LOTUS | LTS0038832 |
| wikiData | Q104166430 |