(1R,4S,5S,7S,9R,10S,11R)-guaiane-9,10,11,12-tetraol
| Internal ID | 31fcc9ed-29ba-48e4-8142-0e17a778e003 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes |
| IUPAC Name | (1S,3aR,4S,5R,7S,8aS)-7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-4,5-diol |
| SMILES (Canonical) | CC1CCC2C1CC(CC(C2(C)O)O)C(C)(CO)O |
| SMILES (Isomeric) | C[C@H]1CC[C@@H]2[C@H]1C[C@@H](C[C@H]([C@@]2(C)O)O)C(C)(CO)O |
| InChI | InChI=1S/C15H28O4/c1-9-4-5-12-11(9)6-10(14(2,18)8-16)7-13(17)15(12,3)19/h9-13,16-19H,4-8H2,1-3H3/t9-,10-,11-,12+,13+,14?,15-/m0/s1 |
| InChI Key | KFZFUCCFQQZMRH-MSIOBIFJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H28O4 |
| Molecular Weight | 272.38 g/mol |
| Exact Mass | 272.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.91 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| (1S,3aR,4S,5R,7S,8aS)-7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-4,5-diol |
| RefChem:68364 |
| CHEBI:211232 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9577 | 95.77% |
| Caco-2 | - | 0.5284 | 52.84% |
| Blood Brain Barrier | + | 0.5385 | 53.85% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5150 | 51.50% |
| OATP2B1 inhibitior | - | 0.8499 | 84.99% |
| OATP1B1 inhibitior | + | 0.9446 | 94.46% |
| OATP1B3 inhibitior | + | 0.9536 | 95.36% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8333 | 83.33% |
| BSEP inhibitior | - | 0.8868 | 88.68% |
| P-glycoprotein inhibitior | - | 0.9244 | 92.44% |
| P-glycoprotein substrate | - | 0.6684 | 66.84% |
| CYP3A4 substrate | + | 0.6366 | 63.66% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.7387 | 73.87% |
| CYP3A4 inhibition | - | 0.8015 | 80.15% |
| CYP2C9 inhibition | - | 0.7921 | 79.21% |
| CYP2C19 inhibition | - | 0.8647 | 86.47% |
| CYP2D6 inhibition | - | 0.9616 | 96.16% |
| CYP1A2 inhibition | - | 0.7079 | 70.79% |
| CYP2C8 inhibition | - | 0.6905 | 69.05% |
| CYP inhibitory promiscuity | - | 0.9763 | 97.63% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.7569 | 75.69% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.7312 | 73.12% |
| Skin irritation | - | 0.5821 | 58.21% |
| Skin corrosion | - | 0.9563 | 95.63% |
| Ames mutagenesis | - | 0.6578 | 65.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6043 | 60.43% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5302 | 53.02% |
| skin sensitisation | - | 0.8163 | 81.63% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8470 | 84.70% |
| Acute Oral Toxicity (c) | III | 0.6231 | 62.31% |
| Estrogen receptor binding | + | 0.6434 | 64.34% |
| Androgen receptor binding | + | 0.5485 | 54.85% |
| Thyroid receptor binding | + | 0.6105 | 61.05% |
| Glucocorticoid receptor binding | + | 0.6649 | 66.49% |
| Aromatase binding | + | 0.5290 | 52.90% |
| PPAR gamma | - | 0.7835 | 78.35% |
| Honey bee toxicity | - | 0.8087 | 80.87% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.7603 | 76.03% |
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 | 98.90% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.81% | 83.82% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.45% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.06% | 96.09% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 93.47% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.27% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.04% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.94% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.99% | 97.79% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 85.33% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.35% | 96.43% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.03% | 96.77% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.98% | 91.03% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 82.92% | 94.01% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.84% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.52% | 96.61% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.45% | 98.46% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.03% | 96.95% |
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 | 139588313 |
| LOTUS | LTS0137254 |
| wikiData | Q105140634 |