Callophycoic acid F
| Internal ID | 9d12120c-54ad-48cc-bf14-25d7dc2d1014 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5-dihydro-1-benzoxepine-7-carboxylic acid |
| SMILES (Canonical) | CC(=CCCC(=CCCC(=CCCC1=CCC2=C(C=CC(=C2)C(=O)O)OC1)C)C)C |
| SMILES (Isomeric) | CC(=CCC/C(=C/CC/C(=C/CCC1=CCC2=C(C=CC(=C2)C(=O)O)OC1)/C)/C)C |
| InChI | InChI=1S/C27H36O3/c1-20(2)8-5-9-21(3)10-6-11-22(4)12-7-13-23-14-15-24-18-25(27(28)29)16-17-26(24)30-19-23/h8,10,12,14,16-18H,5-7,9,11,13,15,19H2,1-4H3,(H,28,29)/b21-10+,22-12+ |
| InChI Key | URXNJUNXUWLMAY-KZVLYIKRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H36O3 |
| Molecular Weight | 408.60 g/mol |
| Exact Mass | 408.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 7.45 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| CHEBI:65562 |
| 3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-2,5-dihydro-1-benzoxepine-7-carboxylic acid |
| 3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5-dihydro-1-benzoxepine-7-carboxylic acid |
| Callophycoate F |
| 3-((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-2,5-dihydro-1-benzoxepine-7-carboxylic acid |
| 3-((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl)-2,5-dihydro-1-benzoxepine-7-carboxylic acid |
| RefChem:122988 |
| Q27134016 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.6058 | 60.58% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6484 | 64.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9254 | 92.54% |
| OATP1B3 inhibitior | + | 0.9312 | 93.12% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9625 | 96.25% |
| P-glycoprotein inhibitior | + | 0.9025 | 90.25% |
| P-glycoprotein substrate | - | 0.7878 | 78.78% |
| CYP3A4 substrate | + | 0.5123 | 51.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8400 | 84.00% |
| CYP3A4 inhibition | - | 0.7301 | 73.01% |
| CYP2C9 inhibition | - | 0.5675 | 56.75% |
| CYP2C19 inhibition | + | 0.5466 | 54.66% |
| CYP2D6 inhibition | - | 0.7718 | 77.18% |
| CYP1A2 inhibition | + | 0.8225 | 82.25% |
| CYP2C8 inhibition | + | 0.4820 | 48.20% |
| CYP inhibitory promiscuity | - | 0.6651 | 66.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6784 | 67.84% |
| Eye corrosion | - | 0.9795 | 97.95% |
| Eye irritation | - | 0.7950 | 79.50% |
| Skin irritation | - | 0.7384 | 73.84% |
| Skin corrosion | - | 0.9623 | 96.23% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3955 | 39.55% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5088 | 50.88% |
| skin sensitisation | + | 0.5406 | 54.06% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5477 | 54.77% |
| Acute Oral Toxicity (c) | III | 0.6165 | 61.65% |
| Estrogen receptor binding | + | 0.6676 | 66.76% |
| Androgen receptor binding | - | 0.4879 | 48.79% |
| Thyroid receptor binding | + | 0.7092 | 70.92% |
| Glucocorticoid receptor binding | + | 0.6018 | 60.18% |
| Aromatase binding | + | 0.5252 | 52.52% |
| PPAR gamma | + | 0.7819 | 78.19% |
| Honey bee toxicity | - | 0.9135 | 91.35% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6652 | 66.52% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 97.10% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.17% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.62% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.92% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.25% | 99.17% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 88.61% | 87.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.84% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.67% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.33% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.92% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.66% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.42% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.29% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.21% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.43% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23584315 |
| LOTUS | LTS0251995 |
| wikiData | Q27134016 |