CID 46173863
| Internal ID | 0c8e6d0d-f97f-4fd6-bd5a-4b4d6435f467 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids |
| IUPAC Name | (3S,8E)-5,9,14-trimethyl-4,12-dioxatricyclo[9.3.0.03,5]tetradeca-1(11),8,13-trien-2-one |
| SMILES (Canonical) | CC1=CCCC2(C(O2)C(=O)C3=C(C1)OC=C3C)C |
| SMILES (Isomeric) | C/C/1=C\CCC2([C@H](O2)C(=O)C3=C(C1)OC=C3C)C |
| InChI | InChI=1S/C15H18O3/c1-9-5-4-6-15(3)14(18-15)13(16)12-10(2)8-17-11(12)7-9/h5,8,14H,4,6-7H2,1-3H3/b9-5+/t14-,15?/m1/s1 |
| InChI Key | CVIVANCKIBYAOP-RUQGURTESA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C15H18O3 |
| Molecular Weight | 246.30 g/mol |
| Exact Mass | 246.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 42.70 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.21 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| CHEBI:80915 |
| CHEBI:181381 |
| 7727-79-9 |
| AKOS032948437 |
| C17085 |
| (3S,8E)-5,9,14-Trimethyl-4,12-dioxatricyclo[9.3.0.03,5]tetradeca-1(11),8,13-trien-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.8010 | 80.10% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6024 | 60.24% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.9360 | 93.60% |
| OATP1B3 inhibitior | + | 0.9706 | 97.06% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.5868 | 58.68% |
| P-glycoprotein inhibitior | - | 0.8916 | 89.16% |
| P-glycoprotein substrate | - | 0.9211 | 92.11% |
| CYP3A4 substrate | + | 0.5720 | 57.20% |
| CYP2C9 substrate | - | 0.6052 | 60.52% |
| CYP2D6 substrate | - | 0.8437 | 84.37% |
| CYP3A4 inhibition | - | 0.8741 | 87.41% |
| CYP2C9 inhibition | - | 0.7568 | 75.68% |
| CYP2C19 inhibition | - | 0.7077 | 70.77% |
| CYP2D6 inhibition | - | 0.9020 | 90.20% |
| CYP1A2 inhibition | + | 0.7861 | 78.61% |
| CYP2C8 inhibition | - | 0.7351 | 73.51% |
| CYP inhibitory promiscuity | - | 0.8046 | 80.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5216 | 52.16% |
| Eye corrosion | - | 0.9750 | 97.50% |
| Eye irritation | - | 0.7092 | 70.92% |
| Skin irritation | - | 0.6307 | 63.07% |
| Skin corrosion | - | 0.9329 | 93.29% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5057 | 50.57% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.6070 | 60.70% |
| skin sensitisation | - | 0.6409 | 64.09% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6059 | 60.59% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5252 | 52.52% |
| Acute Oral Toxicity (c) | III | 0.4738 | 47.38% |
| Estrogen receptor binding | - | 0.5622 | 56.22% |
| Androgen receptor binding | + | 0.5520 | 55.20% |
| Thyroid receptor binding | - | 0.6963 | 69.63% |
| Glucocorticoid receptor binding | - | 0.5569 | 55.69% |
| Aromatase binding | - | 0.5849 | 58.49% |
| PPAR gamma | + | 0.6782 | 67.82% |
| Honey bee toxicity | - | 0.8641 | 86.41% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9643 | 96.43% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.33% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.05% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.24% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.07% | 95.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 87.34% | 86.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.57% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.28% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.82% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.35% | 99.23% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.41% | 96.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.12% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.26% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.21% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.01% | 94.80% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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