Isohumulone, trans-
| Internal ID | c57a98c8-b6f0-4f9d-bf3b-bcd0f044b26c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids |
| IUPAC Name | (4R,5R)-3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one |
| SMILES (Canonical) | CC(C)CC(=O)C1=C(C(C(C1=O)CC=C(C)C)(C(=O)CC=C(C)C)O)O |
| SMILES (Isomeric) | CC(C)CC(=O)C1=C([C@]([C@H](C1=O)CC=C(C)C)(C(=O)CC=C(C)C)O)O |
| InChI | InChI=1S/C21H30O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h7-8,14-15,25-26H,9-11H2,1-6H3/t15-,21-/m0/s1 |
| InChI Key | QARXXMMQVDCYGZ-BTYIYWSLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O5 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 91.70 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.63 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| (+)-trans-Isohumulone |
| (+/-)-trans-Isohumulone |
| Isohumulone, trans-(+)- |
| V689BOQ25E |
| 8F486LP72O |
| 2-Cyclopenten-1-one, 3,4-dihydroxy-5-(3-methyl-2-buten-1-yl)-2-(3-methyl-1-oxobutyl)-4-(4-methyl-1-oxo-3-penten-1-yl)-, (4R,5R)- |
| 2-Cyclopenten-1-one, 3,4-dihydroxy-5-(3-methyl-2-buten-1-yl)-2-(3-methyl-1-oxobutyl)-4-(4-methyl-1-oxo-3-penten-1-yl)-, (4R,5R)-rel- |
| 2-Cyclopenten-1-one, 3,4-dihydroxy-5-(3-methyl-2-butenyl)-2-(3-methyl-1-oxobutyl)-4-(4-methyl-1-oxo-3-pentenyl)-, (4R,5R)- |
| 2-Cyclopenten-1-one, 3,4-dihydroxy-5-(3-methyl-2-butenyl)-2-(3-methyl-1-oxobutyl)-4-(4-methyl-1-oxo-3-pentenyl)-, (4R,5R)-rel- |
| 2-Cyclopenten-1-one, 3,4-dihydroxy-5-(3-methyl-2-butenyl)-2-(3-methyl-1-oxobutyl)-4-(4-methyl-1-oxo-3-pentenyl)-, (4R-trans)- |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9647 | 96.47% |
| Caco-2 | + | 0.5113 | 51.13% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7843 | 78.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8898 | 88.98% |
| OATP1B3 inhibitior | + | 0.9300 | 93.00% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.5752 | 57.52% |
| P-glycoprotein inhibitior | - | 0.7264 | 72.64% |
| P-glycoprotein substrate | - | 0.6717 | 67.17% |
| CYP3A4 substrate | + | 0.5532 | 55.32% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8815 | 88.15% |
| CYP3A4 inhibition | - | 0.9186 | 91.86% |
| CYP2C9 inhibition | - | 0.8322 | 83.22% |
| CYP2C19 inhibition | - | 0.7575 | 75.75% |
| CYP2D6 inhibition | - | 0.9127 | 91.27% |
| CYP1A2 inhibition | - | 0.8623 | 86.23% |
| CYP2C8 inhibition | - | 0.8959 | 89.59% |
| CYP inhibitory promiscuity | - | 0.9397 | 93.97% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9023 | 90.23% |
| Carcinogenicity (trinary) | Non-required | 0.6170 | 61.70% |
| Eye corrosion | - | 0.9770 | 97.70% |
| Eye irritation | - | 0.7959 | 79.59% |
| Skin irritation | - | 0.5970 | 59.70% |
| Skin corrosion | - | 0.8993 | 89.93% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7700 | 77.00% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.5712 | 57.12% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.7336 | 73.36% |
| Acute Oral Toxicity (c) | II | 0.4128 | 41.28% |
| Estrogen receptor binding | + | 0.5494 | 54.94% |
| Androgen receptor binding | + | 0.5437 | 54.37% |
| Thyroid receptor binding | - | 0.5291 | 52.91% |
| Glucocorticoid receptor binding | + | 0.6876 | 68.76% |
| Aromatase binding | + | 0.5915 | 59.15% |
| PPAR gamma | + | 0.8725 | 87.25% |
| Honey bee toxicity | - | 0.8293 | 82.93% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9754 | 97.54% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.84% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.89% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.31% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.36% | 90.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.04% | 89.34% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.09% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.81% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.58% | 96.47% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.12% | 91.24% |
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