1,4-Methanoazulene-3,9-diol, decahydro-1,5,5,8a-tetramethyl-
| Internal ID | 7e4f414a-ced1-47a3-8727-e0fe1342d7ab |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | 2,6,6,9-tetramethyltricyclo[5.4.0.02,9]undecane-8,11-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O2/c1-13(2)6-5-7-14(3)10-9(16)8-15(14,4)12(17)11(10)13/h9-12,16-17H,5-8H2,1-4H3 |
| InChI Key | VWMGBHVRRNKOAE-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C15H26O2 |
| Molecular Weight | 238.37 g/mol |
| Exact Mass | 238.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.58 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| CHEMBL1398262 |
| VWMGBHVRRNKOAE-UHFFFAOYSA-N |
| NSC-640334 |
| NCGC00095951-01 |
| NCI60_013442 |
| 1,4-Methanoazulene-3,9-diol, decahydro-1,5,5,8a-tetramethyl- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.6386 | 63.86% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4870 | 48.70% |
| OATP2B1 inhibitior | - | 0.8448 | 84.48% |
| OATP1B1 inhibitior | + | 0.8913 | 89.13% |
| OATP1B3 inhibitior | + | 0.9583 | 95.83% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9384 | 93.84% |
| P-glycoprotein inhibitior | - | 0.9446 | 94.46% |
| P-glycoprotein substrate | - | 0.9192 | 91.92% |
| CYP3A4 substrate | - | 0.5507 | 55.07% |
| CYP2C9 substrate | - | 0.5774 | 57.74% |
| CYP2D6 substrate | - | 0.6695 | 66.95% |
| CYP3A4 inhibition | - | 0.9235 | 92.35% |
| CYP2C9 inhibition | - | 0.8244 | 82.44% |
| CYP2C19 inhibition | - | 0.8827 | 88.27% |
| CYP2D6 inhibition | - | 0.9656 | 96.56% |
| CYP1A2 inhibition | + | 0.5992 | 59.92% |
| CYP2C8 inhibition | - | 0.9115 | 91.15% |
| CYP inhibitory promiscuity | - | 0.9288 | 92.88% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.6500 | 65.00% |
| Eye corrosion | - | 0.9676 | 96.76% |
| Eye irritation | + | 0.6215 | 62.15% |
| Skin irritation | + | 0.6541 | 65.41% |
| Skin corrosion | - | 0.9275 | 92.75% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5555 | 55.55% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5699 | 56.99% |
| skin sensitisation | + | 0.5602 | 56.02% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7520 | 75.20% |
| Acute Oral Toxicity (c) | III | 0.7796 | 77.96% |
| Estrogen receptor binding | - | 0.5534 | 55.34% |
| Androgen receptor binding | + | 0.5583 | 55.83% |
| Thyroid receptor binding | - | 0.6432 | 64.32% |
| Glucocorticoid receptor binding | - | 0.6632 | 66.32% |
| Aromatase binding | + | 0.5479 | 54.79% |
| PPAR gamma | - | 0.8214 | 82.14% |
| Honey bee toxicity | - | 0.9484 | 94.84% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9113 | 91.13% |
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 | 93.75% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.68% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.56% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.11% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.25% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.06% | 82.69% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 82.56% | 91.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.23% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.72% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.33% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 368926 |
| LOTUS | LTS0146541 |
| wikiData | Q105298167 |