Asiaticusinol C
| Internal ID | 28c38964-c770-4d16-96a5-30a945956324 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 3-(15-carboxy-6-hydroxy-3,11-dimethyl-7-methylidenehexadeca-2,10,14-trienyl)-4-hydroxybenzoic acid |
| SMILES (Canonical) | CC(=CCCC(=C)C(CCC(=CCC1=C(C=CC(=C1)C(=O)O)O)C)O)CCC=C(C)C(=O)O |
| SMILES (Isomeric) | CC(=CCCC(=C)C(CCC(=CCC1=C(C=CC(=C1)C(=O)O)O)C)O)CCC=C(C)C(=O)O |
| InChI | InChI=1S/C27H36O6/c1-18(8-6-10-21(4)26(30)31)7-5-9-20(3)24(28)15-12-19(2)11-13-22-17-23(27(32)33)14-16-25(22)29/h7,10-11,14,16-17,24,28-29H,3,5-6,8-9,12-13,15H2,1-2,4H3,(H,30,31)(H,32,33) |
| InChI Key | LMZMZNYDMJLIQJ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H36O6 |
| Molecular Weight | 456.60 g/mol |
| Exact Mass | 456.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.81 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9840 | 98.40% |
| Caco-2 | - | 0.8009 | 80.09% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8689 | 86.89% |
| OATP2B1 inhibitior | - | 0.7153 | 71.53% |
| OATP1B1 inhibitior | + | 0.9172 | 91.72% |
| OATP1B3 inhibitior | + | 0.8667 | 86.67% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8433 | 84.33% |
| P-glycoprotein inhibitior | + | 0.6897 | 68.97% |
| P-glycoprotein substrate | - | 0.7025 | 70.25% |
| CYP3A4 substrate | + | 0.5197 | 51.97% |
| CYP2C9 substrate | - | 0.7603 | 76.03% |
| CYP2D6 substrate | - | 0.8771 | 87.71% |
| CYP3A4 inhibition | + | 0.5813 | 58.13% |
| CYP2C9 inhibition | - | 0.7899 | 78.99% |
| CYP2C19 inhibition | - | 0.6474 | 64.74% |
| CYP2D6 inhibition | - | 0.8446 | 84.46% |
| CYP1A2 inhibition | - | 0.5689 | 56.89% |
| CYP2C8 inhibition | + | 0.5465 | 54.65% |
| CYP inhibitory promiscuity | - | 0.8909 | 89.09% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7455 | 74.55% |
| Carcinogenicity (trinary) | Non-required | 0.7461 | 74.61% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.8871 | 88.71% |
| Skin irritation | - | 0.6824 | 68.24% |
| Skin corrosion | - | 0.9428 | 94.28% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4739 | 47.39% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.5873 | 58.73% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7419 | 74.19% |
| Acute Oral Toxicity (c) | III | 0.5575 | 55.75% |
| Estrogen receptor binding | + | 0.6687 | 66.87% |
| Androgen receptor binding | + | 0.6299 | 62.99% |
| Thyroid receptor binding | + | 0.5971 | 59.71% |
| Glucocorticoid receptor binding | + | 0.7421 | 74.21% |
| Aromatase binding | + | 0.6152 | 61.52% |
| PPAR gamma | + | 0.6433 | 64.33% |
| Honey bee toxicity | - | 0.8800 | 88.00% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.24% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.76% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.97% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.58% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.67% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.06% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.16% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.16% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.99% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.59% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.32% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 83.17% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.01% | 91.49% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.39% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145721031 |
| LOTUS | LTS0004775 |
| wikiData | Q104171114 |