Cystomexicone B
| Internal ID | 9bb1ecaf-0e07-4dd8-b09d-e24b3018cbbd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | (6E,10E)-12-(5-hydroxy-2-methoxy-3-methylphenyl)-6,10-dimethyldodeca-6,10-diene-2,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O4/c1-15(7-6-8-18(4)23)11-20(24)12-16(2)9-10-19-14-21(25)13-17(3)22(19)26-5/h9,11,13-14,25H,6-8,10,12H2,1-5H3/b15-11+,16-9+ |
| InChI Key | YHLPKYKKWOFVQL-NRKALEDUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H30O4 |
| Molecular Weight | 358.50 g/mol |
| Exact Mass | 358.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.86 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| RefChem:130285 |
| CHEMBL2333082 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9900 | 99.00% |
| Caco-2 | + | 0.7558 | 75.58% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.9156 | 91.56% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.9189 | 91.89% |
| OATP1B3 inhibitior | + | 0.9096 | 90.96% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7363 | 73.63% |
| P-glycoprotein inhibitior | - | 0.5494 | 54.94% |
| P-glycoprotein substrate | - | 0.6693 | 66.93% |
| CYP3A4 substrate | + | 0.5464 | 54.64% |
| CYP2C9 substrate | - | 0.7795 | 77.95% |
| CYP2D6 substrate | - | 0.7975 | 79.75% |
| CYP3A4 inhibition | + | 0.5500 | 55.00% |
| CYP2C9 inhibition | - | 0.8047 | 80.47% |
| CYP2C19 inhibition | + | 0.6676 | 66.76% |
| CYP2D6 inhibition | - | 0.7870 | 78.70% |
| CYP1A2 inhibition | + | 0.7076 | 70.76% |
| CYP2C8 inhibition | + | 0.4751 | 47.51% |
| CYP inhibitory promiscuity | - | 0.6885 | 68.85% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7436 | 74.36% |
| Carcinogenicity (trinary) | Non-required | 0.7458 | 74.58% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.8187 | 81.87% |
| Skin irritation | - | 0.7381 | 73.81% |
| Skin corrosion | - | 0.9676 | 96.76% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7914 | 79.14% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7512 | 75.12% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5614 | 56.14% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7199 | 71.99% |
| Acute Oral Toxicity (c) | III | 0.5085 | 50.85% |
| Estrogen receptor binding | + | 0.7506 | 75.06% |
| Androgen receptor binding | - | 0.6341 | 63.41% |
| Thyroid receptor binding | + | 0.5243 | 52.43% |
| Glucocorticoid receptor binding | + | 0.6585 | 65.85% |
| Aromatase binding | - | 0.5692 | 56.92% |
| PPAR gamma | + | 0.8113 | 81.13% |
| Honey bee toxicity | - | 0.8970 | 89.70% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9965 | 99.65% |
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 | 99.04% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.01% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.77% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.68% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.26% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.94% | 94.45% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 89.72% | 85.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.17% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.62% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.23% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.89% | 96.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.69% | 98.75% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.26% | 94.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.20% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.52% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.34% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.60% | 95.50% |
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 | 21575349 |
| LOTUS | LTS0003220 |
| wikiData | Q105348504 |