Mucorinic acid A
| Internal ID | 1b559ba2-d750-46e8-84c4-ad26a6393a3b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (2E,6E,9E)-10-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6,9-trienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O4/c1-15(8-6-9-16(2)14-18(21)22)10-7-12-20(5)13-11-17(24-20)19(3,4)23/h7-8,12,14,17,23H,6,9-11,13H2,1-5H3,(H,21,22)/b12-7+,15-8+,16-14+/t17-,20-/m1/s1 |
| InChI Key | GNUKGZCDYOYXSD-LWVCXRAESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H32O4 |
| Molecular Weight | 336.50 g/mol |
| Exact Mass | 336.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.40 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9542 | 95.42% |
| Caco-2 | + | 0.5717 | 57.17% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6849 | 68.49% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.8308 | 83.08% |
| OATP1B3 inhibitior | + | 0.8947 | 89.47% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.6479 | 64.79% |
| P-glycoprotein inhibitior | - | 0.7409 | 74.09% |
| P-glycoprotein substrate | - | 0.7916 | 79.16% |
| CYP3A4 substrate | + | 0.6533 | 65.33% |
| CYP2C9 substrate | + | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.9028 | 90.28% |
| CYP3A4 inhibition | - | 0.7791 | 77.91% |
| CYP2C9 inhibition | - | 0.6946 | 69.46% |
| CYP2C19 inhibition | - | 0.7062 | 70.62% |
| CYP2D6 inhibition | - | 0.9199 | 91.99% |
| CYP1A2 inhibition | - | 0.6345 | 63.45% |
| CYP2C8 inhibition | - | 0.6135 | 61.35% |
| CYP inhibitory promiscuity | - | 0.7924 | 79.24% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8028 | 80.28% |
| Carcinogenicity (trinary) | Non-required | 0.6223 | 62.23% |
| Eye corrosion | - | 0.9632 | 96.32% |
| Eye irritation | - | 0.9261 | 92.61% |
| Skin irritation | - | 0.5760 | 57.60% |
| Skin corrosion | - | 0.9564 | 95.64% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6875 | 68.75% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5774 | 57.74% |
| skin sensitisation | - | 0.5551 | 55.51% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5053 | 50.53% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.5743 | 57.43% |
| Acute Oral Toxicity (c) | III | 0.5196 | 51.96% |
| Estrogen receptor binding | + | 0.7057 | 70.57% |
| Androgen receptor binding | - | 0.6814 | 68.14% |
| Thyroid receptor binding | + | 0.7975 | 79.75% |
| Glucocorticoid receptor binding | + | 0.6002 | 60.02% |
| Aromatase binding | + | 0.7397 | 73.97% |
| PPAR gamma | + | 0.7637 | 76.37% |
| Honey bee toxicity | - | 0.8036 | 80.36% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9687 | 96.87% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.02% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.42% | 91.11% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 91.36% | 91.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.06% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.59% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.63% | 91.19% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 85.43% | 95.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.59% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.56% | 85.14% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 83.42% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.12% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.05% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.44% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.30% | 99.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.07% | 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 | 139591218 |
| LOTUS | LTS0132665 |
| wikiData | Q105107095 |