10beta,12-Dihydroxytremulene
| Internal ID | a51d1d27-32ac-465e-a95e-32e078aa2dd9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | (1S,3aS,4S,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-1-ol |
| SMILES (Canonical) | CC1CCC(C(=C2C1CC(C2O)(C)C)C)CO |
| SMILES (Isomeric) | C[C@H]1CC[C@@H](C(=C2[C@H]1CC([C@@H]2O)(C)C)C)CO |
| InChI | InChI=1S/C15H26O2/c1-9-5-6-11(8-16)10(2)13-12(9)7-15(3,4)14(13)17/h9,11-12,14,16-17H,5-8H2,1-4H3/t9-,11+,12-,14+/m0/s1 |
| InChI Key | XFJROLBQWOPDSD-WSXWTOPLSA-N |
| Popularity | 0 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 | 1.90 |
| Atomic LogP (AlogP) | 2.75 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| RefChem:77668 |
| CHEBI:211302 |
| (1S,3aS,4S,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-1-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.6258 | 62.58% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4605 | 46.05% |
| OATP2B1 inhibitior | - | 0.8440 | 84.40% |
| OATP1B1 inhibitior | + | 0.9185 | 91.85% |
| OATP1B3 inhibitior | + | 0.9296 | 92.96% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7593 | 75.93% |
| BSEP inhibitior | - | 0.9580 | 95.80% |
| P-glycoprotein inhibitior | - | 0.9223 | 92.23% |
| P-glycoprotein substrate | - | 0.7956 | 79.56% |
| CYP3A4 substrate | + | 0.5315 | 53.15% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.7222 | 72.22% |
| CYP3A4 inhibition | - | 0.8166 | 81.66% |
| CYP2C9 inhibition | - | 0.6992 | 69.92% |
| CYP2C19 inhibition | - | 0.7831 | 78.31% |
| CYP2D6 inhibition | - | 0.8963 | 89.63% |
| CYP1A2 inhibition | - | 0.6644 | 66.44% |
| CYP2C8 inhibition | - | 0.7185 | 71.85% |
| CYP inhibitory promiscuity | - | 0.6252 | 62.52% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6290 | 62.90% |
| Eye corrosion | - | 0.9766 | 97.66% |
| Eye irritation | + | 0.7139 | 71.39% |
| Skin irritation | - | 0.6201 | 62.01% |
| Skin corrosion | - | 0.9527 | 95.27% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5126 | 51.26% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5926 | 59.26% |
| skin sensitisation | - | 0.5920 | 59.20% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6614 | 66.14% |
| Acute Oral Toxicity (c) | III | 0.6946 | 69.46% |
| Estrogen receptor binding | - | 0.6809 | 68.09% |
| Androgen receptor binding | - | 0.6307 | 63.07% |
| Thyroid receptor binding | + | 0.5252 | 52.52% |
| Glucocorticoid receptor binding | - | 0.5855 | 58.55% |
| Aromatase binding | - | 0.7252 | 72.52% |
| PPAR gamma | - | 0.7061 | 70.61% |
| Honey bee toxicity | - | 0.9323 | 93.23% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9729 | 97.29% |
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 | 95.97% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.67% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.85% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.77% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.83% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.69% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.66% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.15% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.94% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101891053 |
| LOTUS | LTS0177292 |
| wikiData | Q77520903 |