(+)-(3S,6S,7S,10S)-tremul-1-ene-10,11,12-triol
| Internal ID | 6b8a5a61-82f2-4103-8dc0-35f73368eb9a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | (1S,3aS,4S,7S)-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-1-ol |
| SMILES (Canonical) | CC1CCC(C(=C2C1CC(C2O)(C)C)CO)CO |
| SMILES (Isomeric) | C[C@H]1CC[C@@H](C(=C2[C@H]1CC([C@@H]2O)(C)C)CO)CO |
| InChI | InChI=1S/C15H26O3/c1-9-4-5-10(7-16)12(8-17)13-11(9)6-15(2,3)14(13)18/h9-11,14,16-18H,4-8H2,1-3H3/t9-,10+,11-,14+/m0/s1 |
| InChI Key | VAKGCQGAOMIBKI-BBGACYKPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H26O3 |
| Molecular Weight | 254.36 g/mol |
| Exact Mass | 254.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.72 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| (+)-(3S,6S,7S,10S)-tremul-1-ene-10,11,12-triol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9898 | 98.98% |
| Caco-2 | - | 0.5452 | 54.52% |
| Blood Brain Barrier | + | 0.6885 | 68.85% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5893 | 58.93% |
| OATP2B1 inhibitior | - | 0.8448 | 84.48% |
| OATP1B1 inhibitior | + | 0.9077 | 90.77% |
| OATP1B3 inhibitior | + | 0.9413 | 94.13% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6884 | 68.84% |
| BSEP inhibitior | - | 0.9478 | 94.78% |
| P-glycoprotein inhibitior | - | 0.9195 | 91.95% |
| P-glycoprotein substrate | - | 0.7566 | 75.66% |
| CYP3A4 substrate | + | 0.5181 | 51.81% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.7222 | 72.22% |
| CYP3A4 inhibition | - | 0.8524 | 85.24% |
| CYP2C9 inhibition | - | 0.7239 | 72.39% |
| CYP2C19 inhibition | - | 0.7868 | 78.68% |
| CYP2D6 inhibition | - | 0.8797 | 87.97% |
| CYP1A2 inhibition | - | 0.7492 | 74.92% |
| CYP2C8 inhibition | - | 0.7139 | 71.39% |
| CYP inhibitory promiscuity | - | 0.7176 | 71.76% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6329 | 63.29% |
| Eye corrosion | - | 0.9748 | 97.48% |
| Eye irritation | - | 0.5085 | 50.85% |
| Skin irritation | - | 0.6856 | 68.56% |
| Skin corrosion | - | 0.9449 | 94.49% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5311 | 53.11% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5676 | 56.76% |
| skin sensitisation | - | 0.6647 | 66.47% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5275 | 52.75% |
| Acute Oral Toxicity (c) | III | 0.6119 | 61.19% |
| Estrogen receptor binding | - | 0.5569 | 55.69% |
| Androgen receptor binding | - | 0.5991 | 59.91% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5538 | 55.38% |
| Aromatase binding | - | 0.7416 | 74.16% |
| PPAR gamma | - | 0.6876 | 68.76% |
| Honey bee toxicity | - | 0.9398 | 93.98% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9727 | 97.27% |
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 | 98.07% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.36% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.92% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.70% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.18% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.38% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.44% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.83% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.12% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46872467 |
| LOTUS | LTS0060121 |
| wikiData | Q77489020 |