Moniliforminol B
| Internal ID | 3b0ff853-53a7-4a8b-a171-bb3a49df65a7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (E)-8-[(1S,3S,6R)-3,6-dihydroxy-2,2,6-trimethylcyclohexyl]-6-methyloct-5-en-2-one |
| SMILES (Canonical) | CC(=CCCC(=O)C)CCC1C(C(CCC1(C)O)O)(C)C |
| SMILES (Isomeric) | C/C(=C\CCC(=O)C)/CC[C@@H]1[C@](CC[C@@H](C1(C)C)O)(C)O |
| InChI | InChI=1S/C18H32O3/c1-13(7-6-8-14(2)19)9-10-15-17(3,4)16(20)11-12-18(15,5)21/h7,15-16,20-21H,6,8-12H2,1-5H3/b13-7+/t15-,16-,18+/m0/s1 |
| InChI Key | SKDGJZCQTPSFAG-RMMJXNQTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H32O3 |
| Molecular Weight | 296.40 g/mol |
| Exact Mass | 296.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.63 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| (E)-8-((1S,3S,6R)-3,6-dihydroxy-2,2,6-trimethylcyclohexyl)-6-methyloct-5-en-2-one |
| (E)-8-[(1S,3S,6R)-3,6-dihydroxy-2,2,6-trimethylcyclohexyl]-6-methyloct-5-en-2-one |
| RefChem:159500 |
| 1054530-17-4 |
| CHEMBL524867 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.5990 | 59.90% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8552 | 85.52% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | + | 0.9197 | 91.97% |
| OATP1B3 inhibitior | + | 0.9714 | 97.14% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8907 | 89.07% |
| P-glycoprotein inhibitior | - | 0.9251 | 92.51% |
| P-glycoprotein substrate | - | 0.8511 | 85.11% |
| CYP3A4 substrate | + | 0.6172 | 61.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8195 | 81.95% |
| CYP3A4 inhibition | - | 0.7195 | 71.95% |
| CYP2C9 inhibition | - | 0.8311 | 83.11% |
| CYP2C19 inhibition | - | 0.8608 | 86.08% |
| CYP2D6 inhibition | - | 0.9211 | 92.11% |
| CYP1A2 inhibition | - | 0.9234 | 92.34% |
| CYP2C8 inhibition | - | 0.8010 | 80.10% |
| CYP inhibitory promiscuity | - | 0.8343 | 83.43% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9028 | 90.28% |
| Carcinogenicity (trinary) | Non-required | 0.6301 | 63.01% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.8416 | 84.16% |
| Skin irritation | + | 0.5307 | 53.07% |
| Skin corrosion | - | 0.9787 | 97.87% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7386 | 73.86% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6426 | 64.26% |
| skin sensitisation | + | 0.7299 | 72.99% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6469 | 64.69% |
| Acute Oral Toxicity (c) | III | 0.6945 | 69.45% |
| Estrogen receptor binding | - | 0.6510 | 65.10% |
| Androgen receptor binding | - | 0.7744 | 77.44% |
| Thyroid receptor binding | - | 0.5373 | 53.73% |
| Glucocorticoid receptor binding | - | 0.4899 | 48.99% |
| Aromatase binding | - | 0.5476 | 54.76% |
| PPAR gamma | + | 0.6219 | 62.19% |
| Honey bee toxicity | - | 0.8721 | 87.21% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9825 | 98.25% |
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 | 96.24% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.66% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.47% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.87% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.65% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.92% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.37% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.33% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.25% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.06% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.66% | 94.45% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.14% | 97.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.19% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 25015887 |
| LOTUS | LTS0187424 |
| wikiData | Q105254757 |