5alpha,11,12,14-Tetrahydroxy-1-tremulene
| Internal ID | 6baf3d5f-3ff0-4643-bdd5-53e0f43b561e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | (2R,3aS,4R,5S,7S)-2,7,8-tris(hydroxymethyl)-2,4-dimethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-5-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O4/c1-9-11-4-15(2,8-18)5-12(11)13(7-17)10(6-16)3-14(9)19/h9-11,14,16-19H,3-8H2,1-2H3/t9-,10-,11+,14+,15-/m1/s1 |
| InChI Key | RCCPTCCWBIKJES-HFLGISGGSA-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 | -0.60 |
| Atomic LogP (AlogP) | 0.69 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| (2R,3aS,4R,5S,7S)-2,7,8-tris(hydroxymethyl)-2,4-dimethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-5-ol |
| RefChem:103488 |
| CHEBI:199674 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9847 | 98.47% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.5413 | 54.13% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4878 | 48.78% |
| OATP2B1 inhibitior | - | 0.8499 | 84.99% |
| OATP1B1 inhibitior | + | 0.8859 | 88.59% |
| OATP1B3 inhibitior | + | 0.9673 | 96.73% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8343 | 83.43% |
| BSEP inhibitior | - | 0.9389 | 93.89% |
| P-glycoprotein inhibitior | - | 0.9059 | 90.59% |
| P-glycoprotein substrate | - | 0.6661 | 66.61% |
| CYP3A4 substrate | + | 0.5627 | 56.27% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.7222 | 72.22% |
| CYP3A4 inhibition | - | 0.8493 | 84.93% |
| CYP2C9 inhibition | - | 0.8716 | 87.16% |
| CYP2C19 inhibition | - | 0.8558 | 85.58% |
| CYP2D6 inhibition | - | 0.9119 | 91.19% |
| CYP1A2 inhibition | - | 0.8469 | 84.69% |
| CYP2C8 inhibition | - | 0.8034 | 80.34% |
| CYP inhibitory promiscuity | - | 0.9065 | 90.65% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6496 | 64.96% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | + | 0.5441 | 54.41% |
| Skin irritation | - | 0.6769 | 67.69% |
| Skin corrosion | - | 0.9467 | 94.67% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4829 | 48.29% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5239 | 52.39% |
| skin sensitisation | - | 0.7947 | 79.47% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6108 | 61.08% |
| Acute Oral Toxicity (c) | III | 0.6188 | 61.88% |
| Estrogen receptor binding | + | 0.5833 | 58.33% |
| Androgen receptor binding | + | 0.5556 | 55.56% |
| Thyroid receptor binding | + | 0.5342 | 53.42% |
| Glucocorticoid receptor binding | - | 0.5060 | 50.60% |
| Aromatase binding | - | 0.6920 | 69.20% |
| PPAR gamma | - | 0.8056 | 80.56% |
| Honey bee toxicity | - | 0.8713 | 87.13% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9447 | 94.47% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.47% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.97% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.93% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.85% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.18% | 90.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.84% | 97.79% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.14% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.29% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.87% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.58% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.34% | 95.38% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.28% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139583782 |
| LOTUS | LTS0269968 |
| wikiData | Q75067409 |