Iakyricidin D
| Internal ID | ff5f5a95-c2c6-40c6-9cd9-60a6c19d73c5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 2-[(2E,6E)-7-[(1S,2R,3S,4R,5S)-2-[(E)-but-2-en-2-yl]-3,4-dihydroxy-3,5-dimethylcyclopentyl]-3-methyl-5-methylideneocta-2,6-dienyl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H43NO5/c1-11-18(4)24-23(21(7)27(32)29(24,8)33)19(5)15-17(3)14-16(2)12-13-22-20(6)25(31)26(34-9)28(30-22)35-10/h11-12,15,21,23-24,27,32-33H,3,13-14H2,1-2,4-10H3,(H,30,31)/b16-12+,18-11+,19-15+/t21-,23-,24-,27+,29-/m0/s1 |
| InChI Key | APBCSJFKTLIEIQ-RNYXPKOASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H43NO5 |
| Molecular Weight | 485.70 g/mol |
| Exact Mass | 485.31412347 g/mol |
| Topological Polar Surface Area (TPSA) | 88.00 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.04 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| 2-[(2E,6E)-7-[(1S,2R,3S,4R,5S)-2-[(E)-but-2-en-2-yl]-3,4-dihydroxy-3,5-dimethylcyclopentyl]-3-methyl-5-methylideneocta-2,6-dienyl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-one |
| 2-((2E,6E)-7-((1S,2R,3S,4R,5S)-2-((E)-but-2-en-2-yl)-3,4-dihydroxy-3,5-dimethylcyclopentyl)-3-methyl-5-methylideneocta-2,6-dienyl)-5,6-dimethoxy-3-methyl-1H-pyridin-4-one |
| RefChem:147552 |
| CHEBI:226046 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9672 | 96.72% |
| Caco-2 | - | 0.6467 | 64.67% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5406 | 54.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8489 | 84.89% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9407 | 94.07% |
| P-glycoprotein inhibitior | + | 0.7814 | 78.14% |
| P-glycoprotein substrate | + | 0.6142 | 61.42% |
| CYP3A4 substrate | + | 0.6731 | 67.31% |
| CYP2C9 substrate | - | 0.6047 | 60.47% |
| CYP2D6 substrate | - | 0.8220 | 82.20% |
| CYP3A4 inhibition | - | 0.8490 | 84.90% |
| CYP2C9 inhibition | - | 0.7983 | 79.83% |
| CYP2C19 inhibition | - | 0.7117 | 71.17% |
| CYP2D6 inhibition | - | 0.8552 | 85.52% |
| CYP1A2 inhibition | - | 0.5759 | 57.59% |
| CYP2C8 inhibition | - | 0.5715 | 57.15% |
| CYP inhibitory promiscuity | - | 0.8142 | 81.42% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8711 | 87.11% |
| Carcinogenicity (trinary) | Non-required | 0.6302 | 63.02% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9289 | 92.89% |
| Skin irritation | - | 0.7600 | 76.00% |
| Skin corrosion | - | 0.9327 | 93.27% |
| Ames mutagenesis | + | 0.5046 | 50.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8242 | 82.42% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5574 | 55.74% |
| skin sensitisation | - | 0.8076 | 80.76% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7950 | 79.50% |
| Acute Oral Toxicity (c) | III | 0.5316 | 53.16% |
| Estrogen receptor binding | + | 0.7208 | 72.08% |
| Androgen receptor binding | + | 0.7026 | 70.26% |
| Thyroid receptor binding | + | 0.6568 | 65.68% |
| Glucocorticoid receptor binding | + | 0.6475 | 64.75% |
| Aromatase binding | + | 0.6844 | 68.44% |
| PPAR gamma | + | 0.7076 | 70.76% |
| Honey bee toxicity | - | 0.6360 | 63.60% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8679 | 86.79% |
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 | 95.60% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.01% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.75% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.61% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.87% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.06% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.15% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.13% | 83.82% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.66% | 91.07% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.31% | 97.21% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.91% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.25% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.16% | 96.95% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.02% | 89.67% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.49% | 96.90% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.50% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.32% | 91.49% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.18% | 97.28% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.28% | 90.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682090 |
| LOTUS | LTS0252705 |
| wikiData | Q104916163 |