(+)-(2S,3R,6S,7S)-tremul-1(10)-ene-2,12-diol
| Internal ID | d86458a3-c367-4e82-b4fa-dc44fe9c0658 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (4S,5R,8S,8aS)-5-(hydroxymethyl)-2,2,4,8-tetramethyl-1,5,6,7,8,8a-hexahydroazulen-4-ol |
| SMILES (Canonical) | CC1CCC(C(C2=CC(CC12)(C)C)(C)O)CO |
| SMILES (Isomeric) | C[C@H]1CC[C@@H]([C@](C2=CC(C[C@@H]12)(C)C)(C)O)CO |
| InChI | InChI=1S/C15H26O2/c1-10-5-6-11(9-16)15(4,17)13-8-14(2,3)7-12(10)13/h8,10-12,16-17H,5-7,9H2,1-4H3/t10-,11+,12-,15-/m0/s1 |
| InChI Key | KQDBJTFTSGZHJB-OXIQGZBJSA-N |
| Popularity | 1 reference 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 | 3.10 |
| Atomic LogP (AlogP) | 2.75 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9876 | 98.76% |
| Caco-2 | + | 0.7649 | 76.49% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.5375 | 53.75% |
| OATP2B1 inhibitior | - | 0.8470 | 84.70% |
| OATP1B1 inhibitior | + | 0.9395 | 93.95% |
| OATP1B3 inhibitior | + | 0.9120 | 91.20% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6976 | 69.76% |
| BSEP inhibitior | - | 0.9398 | 93.98% |
| P-glycoprotein inhibitior | - | 0.9447 | 94.47% |
| P-glycoprotein substrate | - | 0.7641 | 76.41% |
| CYP3A4 substrate | + | 0.5204 | 52.04% |
| CYP2C9 substrate | - | 0.5471 | 54.71% |
| CYP2D6 substrate | - | 0.7775 | 77.75% |
| CYP3A4 inhibition | - | 0.9228 | 92.28% |
| CYP2C9 inhibition | - | 0.6454 | 64.54% |
| CYP2C19 inhibition | - | 0.7499 | 74.99% |
| CYP2D6 inhibition | - | 0.8968 | 89.68% |
| CYP1A2 inhibition | - | 0.6421 | 64.21% |
| CYP2C8 inhibition | - | 0.8333 | 83.33% |
| CYP inhibitory promiscuity | - | 0.6313 | 63.13% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6315 | 63.15% |
| Eye corrosion | - | 0.9774 | 97.74% |
| Eye irritation | - | 0.6895 | 68.95% |
| Skin irritation | - | 0.6209 | 62.09% |
| Skin corrosion | - | 0.9455 | 94.55% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5393 | 53.93% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.6863 | 68.63% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6460 | 64.60% |
| Acute Oral Toxicity (c) | III | 0.6774 | 67.74% |
| Estrogen receptor binding | - | 0.7287 | 72.87% |
| Androgen receptor binding | - | 0.6833 | 68.33% |
| Thyroid receptor binding | - | 0.5131 | 51.31% |
| Glucocorticoid receptor binding | - | 0.5851 | 58.51% |
| Aromatase binding | - | 0.5309 | 53.09% |
| PPAR gamma | - | 0.8065 | 80.65% |
| Honey bee toxicity | - | 0.9630 | 96.30% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9625 | 96.25% |
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 | 97.52% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.30% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.98% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.04% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.81% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.20% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.49% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.13% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 46872582 |
| LOTUS | LTS0139613 |
| wikiData | Q77571076 |