4alpha,11,12,14-Tetrahydroxy-1-tremulene
| Internal ID | 2341435a-fb02-4b53-a41b-1de9163568bc |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | (2S,3aS,4S,6S,7S)-2,7,8-tris(hydroxymethyl)-2,4-dimethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-6-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O4/c1-9-3-14(19)13(7-17)12(6-16)11-5-15(2,8-18)4-10(9)11/h9-10,13-14,16-19H,3-8H2,1-2H3/t9-,10-,13+,14-,15-/m0/s1 |
| InChI Key | OZRULAAFWKCHBL-REALQLAVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H26O4 |
| Molecular Weight | 270.36 g/mol |
| Exact Mass | 270.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 0.69 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9681 | 96.81% |
| Caco-2 | - | 0.5585 | 55.85% |
| Blood Brain Barrier | + | 0.6574 | 65.74% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.5505 | 55.05% |
| OATP2B1 inhibitior | - | 0.8485 | 84.85% |
| OATP1B1 inhibitior | + | 0.9129 | 91.29% |
| OATP1B3 inhibitior | + | 0.9565 | 95.65% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8247 | 82.47% |
| BSEP inhibitior | - | 0.9008 | 90.08% |
| P-glycoprotein inhibitior | - | 0.9003 | 90.03% |
| P-glycoprotein substrate | - | 0.6706 | 67.06% |
| CYP3A4 substrate | + | 0.5633 | 56.33% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.7222 | 72.22% |
| CYP3A4 inhibition | - | 0.9242 | 92.42% |
| CYP2C9 inhibition | - | 0.8501 | 85.01% |
| CYP2C19 inhibition | - | 0.8233 | 82.33% |
| CYP2D6 inhibition | - | 0.9167 | 91.67% |
| CYP1A2 inhibition | - | 0.8233 | 82.33% |
| CYP2C8 inhibition | - | 0.8108 | 81.08% |
| CYP inhibitory promiscuity | - | 0.9093 | 90.93% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6552 | 65.52% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.7291 | 72.91% |
| Skin irritation | - | 0.6830 | 68.30% |
| Skin corrosion | - | 0.9452 | 94.52% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5804 | 58.04% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5489 | 54.89% |
| skin sensitisation | - | 0.8428 | 84.28% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6598 | 65.98% |
| Acute Oral Toxicity (c) | III | 0.5679 | 56.79% |
| Estrogen receptor binding | + | 0.6058 | 60.58% |
| Androgen receptor binding | + | 0.5310 | 53.10% |
| Thyroid receptor binding | + | 0.5866 | 58.66% |
| Glucocorticoid receptor binding | - | 0.5526 | 55.26% |
| Aromatase binding | - | 0.6987 | 69.87% |
| PPAR gamma | - | 0.7162 | 71.62% |
| Honey bee toxicity | - | 0.8687 | 86.87% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9250 | 92.50% |
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 | 97.48% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.99% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.49% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.20% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.14% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.99% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.60% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.36% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.20% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.36% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.26% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139585435 |
| LOTUS | LTS0199159 |
| wikiData | Q77422427 |