Irpeksolactin J
| Internal ID | 48063eab-4016-401e-baba-cbf2234eb271 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R,4R,6R,9R,10R,11R,15S,18S,20R)-18-hydroxy-6-(2-hydroxypropan-2-yl)-2,11,15,19,19-pentamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-1(22),13-diene-9-carboxylic acid |
| SMILES (Canonical) | CC1(C(CCC2(C1CC=C3C2=CCC4(C3(CC5C4C(CCC(O5)C(C)(C)O)C(=O)O)C)C)C)O)C |
| SMILES (Isomeric) | C[C@]12CC[C@@H](C([C@@H]1CC=C3C2=CC[C@]4([C@]3(C[C@@H]5[C@@H]4[C@@H](CC[C@@H](O5)C(C)(C)O)C(=O)O)C)C)(C)C)O |
| InChI | InChI=1S/C30H46O5/c1-26(2)21-10-9-19-18(28(21,5)14-13-22(26)31)12-15-29(6)24-17(25(32)33)8-11-23(27(3,4)34)35-20(24)16-30(19,29)7/h9,12,17,20-24,31,34H,8,10-11,13-16H2,1-7H3,(H,32,33)/t17-,20-,21+,22+,23-,24+,28-,29-,30+/m1/s1 |
| InChI Key | NXTUUYOIGYZIRQ-FIBRABEWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H46O5 |
| Molecular Weight | 486.70 g/mol |
| Exact Mass | 486.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 5.50 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | + | 0.4906 | 49.06% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7662 | 76.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8913 | 89.13% |
| OATP1B3 inhibitior | + | 0.9117 | 91.17% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5071 | 50.71% |
| BSEP inhibitior | + | 0.7033 | 70.33% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.6394 | 63.94% |
| CYP3A4 substrate | + | 0.6744 | 67.44% |
| CYP2C9 substrate | - | 0.8178 | 81.78% |
| CYP2D6 substrate | - | 0.8782 | 87.82% |
| CYP3A4 inhibition | - | 0.8009 | 80.09% |
| CYP2C9 inhibition | - | 0.7997 | 79.97% |
| CYP2C19 inhibition | - | 0.8175 | 81.75% |
| CYP2D6 inhibition | - | 0.9414 | 94.14% |
| CYP1A2 inhibition | - | 0.7158 | 71.58% |
| CYP2C8 inhibition | + | 0.6254 | 62.54% |
| CYP inhibitory promiscuity | - | 0.9175 | 91.75% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5931 | 59.31% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.9308 | 93.08% |
| Skin irritation | + | 0.6340 | 63.40% |
| Skin corrosion | - | 0.9348 | 93.48% |
| Ames mutagenesis | - | 0.7462 | 74.62% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4567 | 45.67% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7331 | 73.31% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.5974 | 59.74% |
| Acute Oral Toxicity (c) | III | 0.4836 | 48.36% |
| Estrogen receptor binding | + | 0.7310 | 73.10% |
| Androgen receptor binding | + | 0.7154 | 71.54% |
| Thyroid receptor binding | + | 0.6715 | 67.15% |
| Glucocorticoid receptor binding | + | 0.8060 | 80.60% |
| Aromatase binding | + | 0.7230 | 72.30% |
| PPAR gamma | + | 0.6503 | 65.03% |
| Honey bee toxicity | - | 0.8249 | 82.49% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9918 | 99.18% |
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 | 93.02% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.61% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.60% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.38% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.20% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.73% | 97.09% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 88.24% | 88.84% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.16% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.84% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.21% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.20% | 92.94% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.99% | 100.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.94% | 90.93% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.82% | 93.04% |
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 | 146682387 |
| LOTUS | LTS0113637 |
| wikiData | Q105187328 |