Furanoterpene deriv C6 (coll)
| Internal ID | 98be1836-b489-44d1-bf6d-38d0c6561018 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | 5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O3/c1-4-11(2)6-5-7-12(3)8-14-9-13(10-18-14)15(16)17/h4,6,8-10H,1,5,7H2,2-3H3,(H,16,17)/b11-6-,12-8+ |
| InChI Key | CWSVEYKHSSZGRW-MOUHLLIUSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C15H18O3 |
| Molecular Weight | 246.30 g/mol |
| Exact Mass | 246.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 50.40 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.29 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| BDBM50443264 |
| NSC305230 |
| FURANOTERPENE DERIV C6 (COLL) |
| NSC-305230 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | + | 0.6003 | 60.03% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4356 | 43.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8737 | 87.37% |
| OATP1B3 inhibitior | + | 0.9196 | 91.96% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.8146 | 81.46% |
| P-glycoprotein inhibitior | - | 0.9485 | 94.85% |
| P-glycoprotein substrate | - | 0.8543 | 85.43% |
| CYP3A4 substrate | - | 0.5435 | 54.35% |
| CYP2C9 substrate | - | 0.8100 | 81.00% |
| CYP2D6 substrate | - | 0.8932 | 89.32% |
| CYP3A4 inhibition | - | 0.7189 | 71.89% |
| CYP2C9 inhibition | - | 0.7996 | 79.96% |
| CYP2C19 inhibition | - | 0.7077 | 70.77% |
| CYP2D6 inhibition | - | 0.9113 | 91.13% |
| CYP1A2 inhibition | + | 0.5403 | 54.03% |
| CYP2C8 inhibition | + | 0.4519 | 45.19% |
| CYP inhibitory promiscuity | - | 0.7104 | 71.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7728 | 77.28% |
| Carcinogenicity (trinary) | Non-required | 0.5557 | 55.57% |
| Eye corrosion | - | 0.8437 | 84.37% |
| Eye irritation | - | 0.6781 | 67.81% |
| Skin irritation | + | 0.6055 | 60.55% |
| Skin corrosion | - | 0.8146 | 81.46% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6577 | 65.77% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5633 | 56.33% |
| skin sensitisation | + | 0.5638 | 56.38% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.5670 | 56.70% |
| Acute Oral Toxicity (c) | III | 0.6175 | 61.75% |
| Estrogen receptor binding | - | 0.5066 | 50.66% |
| Androgen receptor binding | - | 0.6120 | 61.20% |
| Thyroid receptor binding | - | 0.7343 | 73.43% |
| Glucocorticoid receptor binding | + | 0.7617 | 76.17% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.8743 | 87.43% |
| Honey bee toxicity | - | 0.9120 | 91.20% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9715 | 97.15% |
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 |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.46% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.38% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.61% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.29% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.44% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.33% | 90.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.52% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.16% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.73% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.89% | 89.34% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 80.52% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21637491 |
| LOTUS | LTS0024832 |
| wikiData | Q104971505 |