Calicogorgin A
| Internal ID | e129b691-8868-4dd0-9838-3159de6d17b9 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Heterocyclic fatty acids > Furanoid fatty acids |
| IUPAC Name | (2S)-13-(3,4-dimethyl-5-propylfuran-2-yl)-1-hydroxy-2-(methylamino)tridecan-3-one |
| SMILES (Canonical) | CCCC1=C(C(=C(O1)CCCCCCCCCCC(=O)C(CO)NC)C)C |
| SMILES (Isomeric) | CCCC1=C(C(=C(O1)CCCCCCCCCCC(=O)[C@H](CO)NC)C)C |
| InChI | InChI=1S/C23H41NO3/c1-5-14-22-18(2)19(3)23(27-22)16-13-11-9-7-6-8-10-12-15-21(26)20(17-25)24-4/h20,24-25H,5-17H2,1-4H3/t20-/m0/s1 |
| InChI Key | XCZMLTPOPVHWAU-FQEVSTJZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H41NO3 |
| Molecular Weight | 379.60 g/mol |
| Exact Mass | 379.30864417 g/mol |
| Topological Polar Surface Area (TPSA) | 62.50 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.05 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 16 |
| N-((2S)-13-(3,4-dimethyl-5-propylfuran-2-yl)-1-hydroxy-3-oxotridecan-2-yl)acetamide |
| N-[(2S)-13-(3,4-dimethyl-5-propylfuran-2-yl)-1-hydroxy-3-oxotridecan-2-yl]acetamide |
| RefChem:122962 |
| (2S)-13-(3,4-dimethyl-5-propylfuran-2-yl)-1-hydroxy-2-(methylamino)tridecan-3-one |
| LMSP01080018 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9865 | 98.65% |
| Caco-2 | - | 0.5238 | 52.38% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6448 | 64.48% |
| OATP2B1 inhibitior | - | 0.8529 | 85.29% |
| OATP1B1 inhibitior | + | 0.8953 | 89.53% |
| OATP1B3 inhibitior | + | 0.9396 | 93.96% |
| MATE1 inhibitior | - | 0.8612 | 86.12% |
| OCT2 inhibitior | - | 0.6291 | 62.91% |
| BSEP inhibitior | + | 0.7072 | 70.72% |
| P-glycoprotein inhibitior | - | 0.5887 | 58.87% |
| P-glycoprotein substrate | - | 0.6283 | 62.83% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.7656 | 76.56% |
| CYP2D6 substrate | + | 0.4026 | 40.26% |
| CYP3A4 inhibition | - | 0.5858 | 58.58% |
| CYP2C9 inhibition | - | 0.8221 | 82.21% |
| CYP2C19 inhibition | - | 0.8468 | 84.68% |
| CYP2D6 inhibition | - | 0.6583 | 65.83% |
| CYP1A2 inhibition | - | 0.5686 | 56.86% |
| CYP2C8 inhibition | - | 0.8399 | 83.99% |
| CYP inhibitory promiscuity | - | 0.8979 | 89.79% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6878 | 68.78% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.7675 | 76.75% |
| Skin irritation | - | 0.8060 | 80.60% |
| Skin corrosion | - | 0.9245 | 92.45% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7934 | 79.34% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5967 | 59.67% |
| skin sensitisation | - | 0.8523 | 85.23% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6059 | 60.59% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7040 | 70.40% |
| Acute Oral Toxicity (c) | III | 0.5977 | 59.77% |
| Estrogen receptor binding | + | 0.5280 | 52.80% |
| Androgen receptor binding | - | 0.6162 | 61.62% |
| Thyroid receptor binding | + | 0.5712 | 57.12% |
| Glucocorticoid receptor binding | - | 0.5359 | 53.59% |
| Aromatase binding | + | 0.5294 | 52.94% |
| PPAR gamma | + | 0.6464 | 64.64% |
| Honey bee toxicity | - | 0.9381 | 93.81% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5613 | 56.13% |
| Fish aquatic toxicity | - | 0.3674 | 36.74% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.04% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.48% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.17% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.90% | 96.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.78% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.19% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.75% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.45% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.92% | 92.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.71% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.11% | 91.11% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.95% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.93% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.77% | 96.90% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.03% | 94.33% |
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 | 42608354 |
| LOTUS | LTS0198885 |
| wikiData | Q76535475 |