(1S,4R,5S,7R,10R)-guaiane-4,5,10,11,12-pentaol
| Internal ID | 9a1b114c-d6bf-41db-a93b-218baf2441d6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes |
| IUPAC Name | (1R,3aS,4R,7R,8aS)-7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-3,3a,5,6,7,8-hexahydro-2H-azulene-1,4,8a-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H28O5/c1-12(17)6-4-10(13(2,18)9-16)8-15(20)11(12)5-7-14(15,3)19/h10-11,16-20H,4-9H2,1-3H3/t10-,11+,12-,13?,14-,15+/m1/s1 |
| InChI Key | RVOYPHQNQKKDCU-UWOCAKRYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H28O5 |
| Molecular Weight | 288.38 g/mol |
| Exact Mass | 288.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | 0.17 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8963 | 89.63% |
| Caco-2 | + | 0.5420 | 54.20% |
| Blood Brain Barrier | + | 0.5885 | 58.85% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.5193 | 51.93% |
| OATP2B1 inhibitior | - | 0.8497 | 84.97% |
| OATP1B1 inhibitior | + | 0.9283 | 92.83% |
| OATP1B3 inhibitior | + | 0.9466 | 94.66% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8150 | 81.50% |
| BSEP inhibitior | - | 0.8153 | 81.53% |
| P-glycoprotein inhibitior | - | 0.9348 | 93.48% |
| P-glycoprotein substrate | - | 0.8611 | 86.11% |
| CYP3A4 substrate | + | 0.6013 | 60.13% |
| CYP2C9 substrate | - | 0.6061 | 60.61% |
| CYP2D6 substrate | - | 0.7518 | 75.18% |
| CYP3A4 inhibition | - | 0.8954 | 89.54% |
| CYP2C9 inhibition | - | 0.7621 | 76.21% |
| CYP2C19 inhibition | - | 0.8148 | 81.48% |
| CYP2D6 inhibition | - | 0.9558 | 95.58% |
| CYP1A2 inhibition | - | 0.6965 | 69.65% |
| CYP2C8 inhibition | - | 0.7286 | 72.86% |
| CYP inhibitory promiscuity | - | 0.9782 | 97.82% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.7451 | 74.51% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.6210 | 62.10% |
| Skin irritation | - | 0.5840 | 58.40% |
| Skin corrosion | - | 0.9547 | 95.47% |
| Ames mutagenesis | - | 0.7737 | 77.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5340 | 53.40% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5406 | 54.06% |
| skin sensitisation | - | 0.8501 | 85.01% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.4721 | 47.21% |
| Acute Oral Toxicity (c) | III | 0.6041 | 60.41% |
| Estrogen receptor binding | + | 0.6608 | 66.08% |
| Androgen receptor binding | - | 0.5520 | 55.20% |
| Thyroid receptor binding | + | 0.5553 | 55.53% |
| Glucocorticoid receptor binding | + | 0.5849 | 58.49% |
| Aromatase binding | + | 0.6645 | 66.45% |
| PPAR gamma | - | 0.8027 | 80.27% |
| Honey bee toxicity | - | 0.8946 | 89.46% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.7010 | 70.10% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.51% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.49% | 96.09% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 93.88% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.26% | 97.79% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.73% | 96.43% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.34% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.27% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.62% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.32% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.29% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.67% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.39% | 95.38% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.66% | 91.03% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 85.34% | 97.64% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.55% | 82.69% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 84.30% | 95.42% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.94% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.61% | 97.14% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 82.55% | 87.16% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.02% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.00% | 100.00% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 80.45% | 88.81% |
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 | 139585829 |
| LOTUS | LTS0065196 |
| wikiData | Q77492717 |