Alismorientol A
| Internal ID | decb1155-df19-486d-a23e-16cc0444c68f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes |
| IUPAC Name | (1R,3aR,4S,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,5,6,8,8a-hexahydro-2H-azulene-1,4,7,8-tetrol |
| SMILES (Canonical) | CC(C)C1(CCC(C2CCC(C2C1O)(C)O)(C)O)O |
| SMILES (Isomeric) | CC(C)[C@@]1(CC[C@]([C@@H]2CC[C@@]([C@@H]2[C@@H]1O)(C)O)(C)O)O |
| InChI | InChI=1S/C15H28O4/c1-9(2)15(19)8-7-13(3,17)10-5-6-14(4,18)11(10)12(15)16/h9-12,16-19H,5-8H2,1-4H3/t10-,11+,12+,13+,14-,15-/m1/s1 |
| InChI Key | MAZFBCJNIUKTID-MNQBEEPXSA-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) | 1.06 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| CHEBI:65386 |
| 4alpha,6beta,7alpha,10beta-tetrahydroxy-1,5-cis-guaiane |
| (1R,3aR,4S,7R,8S,8aS)-1,4-dimethyl-7-(propan-2-yl)decahydroazulene-1,4,7,8-tetrol |
| RefChem:110705 |
| 944260-03-1 |
| SCHEMBL29517191 |
| Q27133831 |
| (1R,3aR,4S,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,5,6,8,8a-hexahydro-2H-azulene-1,4,7,8-tetrol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9315 | 93.15% |
| Caco-2 | - | 0.6393 | 63.93% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.4604 | 46.04% |
| OATP2B1 inhibitior | - | 0.8480 | 84.80% |
| OATP1B1 inhibitior | + | 0.9419 | 94.19% |
| OATP1B3 inhibitior | + | 0.9497 | 94.97% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9071 | 90.71% |
| BSEP inhibitior | - | 0.9008 | 90.08% |
| P-glycoprotein inhibitior | - | 0.9211 | 92.11% |
| P-glycoprotein substrate | - | 0.8689 | 86.89% |
| CYP3A4 substrate | + | 0.5310 | 53.10% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.7068 | 70.68% |
| CYP3A4 inhibition | - | 0.8885 | 88.85% |
| CYP2C9 inhibition | - | 0.7428 | 74.28% |
| CYP2C19 inhibition | - | 0.7285 | 72.85% |
| CYP2D6 inhibition | - | 0.9568 | 95.68% |
| CYP1A2 inhibition | - | 0.5761 | 57.61% |
| CYP2C8 inhibition | - | 0.9302 | 93.02% |
| CYP inhibitory promiscuity | - | 0.9801 | 98.01% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6801 | 68.01% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | + | 0.6823 | 68.23% |
| Skin irritation | + | 0.5459 | 54.59% |
| Skin corrosion | - | 0.9028 | 90.28% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4651 | 46.51% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5162 | 51.62% |
| skin sensitisation | - | 0.7256 | 72.56% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.6168 | 61.68% |
| Acute Oral Toxicity (c) | III | 0.4526 | 45.26% |
| Estrogen receptor binding | - | 0.5980 | 59.80% |
| Androgen receptor binding | - | 0.5802 | 58.02% |
| Thyroid receptor binding | + | 0.5794 | 57.94% |
| Glucocorticoid receptor binding | - | 0.6180 | 61.80% |
| Aromatase binding | + | 0.5498 | 54.98% |
| PPAR gamma | - | 0.8183 | 81.83% |
| Honey bee toxicity | - | 0.9216 | 92.16% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8724 | 87.24% |
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 | 95.86% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.49% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.10% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.75% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.17% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.73% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.87% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.46% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.28% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.04% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.16% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.33% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.24% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.17% | 97.79% |
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