8-Hydroxy-4(6)-lactarene-5,14-diol
| Internal ID | f1cf0fab-13b5-4a24-9e08-fa6aca0878ad |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | 5,6-bis(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulen-4-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O3/c1-9-4-10(7-16)13(8-17)14(18)12-6-15(2,3)5-11(9)12/h4,9,11-14,16-18H,5-8H2,1-3H3 |
| InChI Key | UMXJEXAFNWMBJX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H26O3 |
| Molecular Weight | 254.36 g/mol |
| Exact Mass | 254.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.58 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| CHEBI:168302 |
| 5,6-bis(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulen-4-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9771 | 97.71% |
| Caco-2 | + | 0.5893 | 58.93% |
| Blood Brain Barrier | + | 0.7635 | 76.35% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.5371 | 53.71% |
| OATP2B1 inhibitior | - | 0.8480 | 84.80% |
| OATP1B1 inhibitior | + | 0.9101 | 91.01% |
| OATP1B3 inhibitior | + | 0.9348 | 93.48% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8409 | 84.09% |
| BSEP inhibitior | - | 0.9460 | 94.60% |
| P-glycoprotein inhibitior | - | 0.9261 | 92.61% |
| P-glycoprotein substrate | - | 0.8336 | 83.36% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.7222 | 72.22% |
| CYP3A4 inhibition | - | 0.8984 | 89.84% |
| CYP2C9 inhibition | - | 0.6914 | 69.14% |
| CYP2C19 inhibition | - | 0.7465 | 74.65% |
| CYP2D6 inhibition | - | 0.9095 | 90.95% |
| CYP1A2 inhibition | - | 0.7506 | 75.06% |
| CYP2C8 inhibition | - | 0.9376 | 93.76% |
| CYP inhibitory promiscuity | - | 0.7217 | 72.17% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6199 | 61.99% |
| Eye corrosion | - | 0.9807 | 98.07% |
| Eye irritation | - | 0.9518 | 95.18% |
| Skin irritation | - | 0.7139 | 71.39% |
| Skin corrosion | - | 0.9420 | 94.20% |
| Ames mutagenesis | - | 0.6432 | 64.32% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5139 | 51.39% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5074 | 50.74% |
| skin sensitisation | - | 0.7422 | 74.22% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.5542 | 55.42% |
| Acute Oral Toxicity (c) | III | 0.5467 | 54.67% |
| Estrogen receptor binding | - | 0.6988 | 69.88% |
| Androgen receptor binding | - | 0.5947 | 59.47% |
| Thyroid receptor binding | + | 0.5485 | 54.85% |
| Glucocorticoid receptor binding | - | 0.7424 | 74.24% |
| Aromatase binding | - | 0.7358 | 73.58% |
| PPAR gamma | - | 0.7675 | 76.75% |
| Honey bee toxicity | - | 0.9096 | 90.96% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9749 | 97.49% |
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 | 97.71% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.31% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.49% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.31% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.69% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.22% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.65% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.61% | 97.79% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.41% | 83.82% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14109856 |
| LOTUS | LTS0050771 |
| wikiData | Q105275809 |