4-Hydroxy-5-(hydroxymethyl)-8-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid
| Internal ID | 5663353b-68a4-422c-b6be-8ba9e4d249fb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 4-hydroxy-5-(hydroxymethyl)-8-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O4/c1-8(2)11-4-3-9(7-16)14-12(11)5-10(15(18)19)6-13(14)17/h5,8-9,11-14,16-17H,3-4,6-7H2,1-2H3,(H,18,19) |
| InChI Key | HOOFHXDIUSHUEN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O4 |
| Molecular Weight | 268.35 g/mol |
| Exact Mass | 268.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.67 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | + | 0.5913 | 59.13% |
| Blood Brain Barrier | - | 0.6234 | 62.34% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8755 | 87.55% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.8474 | 84.74% |
| OATP1B3 inhibitior | + | 0.9099 | 90.99% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6135 | 61.35% |
| BSEP inhibitior | - | 0.9559 | 95.59% |
| P-glycoprotein inhibitior | - | 0.9370 | 93.70% |
| P-glycoprotein substrate | - | 0.7497 | 74.97% |
| CYP3A4 substrate | - | 0.5787 | 57.87% |
| CYP2C9 substrate | - | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.9013 | 90.13% |
| CYP3A4 inhibition | - | 0.7266 | 72.66% |
| CYP2C9 inhibition | - | 0.8865 | 88.65% |
| CYP2C19 inhibition | - | 0.8730 | 87.30% |
| CYP2D6 inhibition | - | 0.7464 | 74.64% |
| CYP1A2 inhibition | - | 0.7255 | 72.55% |
| CYP2C8 inhibition | - | 0.9531 | 95.31% |
| CYP inhibitory promiscuity | - | 0.8257 | 82.57% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7675 | 76.75% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.7936 | 79.36% |
| Skin irritation | - | 0.7777 | 77.77% |
| Skin corrosion | - | 0.9743 | 97.43% |
| Ames mutagenesis | - | 0.7470 | 74.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7147 | 71.47% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5574 | 55.74% |
| skin sensitisation | - | 0.6640 | 66.40% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7646 | 76.46% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5800 | 58.00% |
| Acute Oral Toxicity (c) | III | 0.7342 | 73.42% |
| Estrogen receptor binding | - | 0.6130 | 61.30% |
| Androgen receptor binding | - | 0.5905 | 59.05% |
| Thyroid receptor binding | - | 0.5229 | 52.29% |
| Glucocorticoid receptor binding | - | 0.6003 | 60.03% |
| Aromatase binding | - | 0.7564 | 75.64% |
| PPAR gamma | - | 0.7404 | 74.04% |
| Honey bee toxicity | - | 0.9516 | 95.16% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.9713 | 97.13% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.06% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.57% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.22% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.51% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.83% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.54% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.50% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.09% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.50% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.64% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.19% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162814283 |
| LOTUS | LTS0212848 |
| wikiData | Q104168059 |