Irpeksolactin H
| Internal ID | c7152b0d-55fd-4688-9e64-76f1e692d24a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R,5R)-5,6-dihydroxy-2-[(5R,10S,13R,14R,16R,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptanoic acid |
| SMILES (Canonical) | CC1(C2CC=C3C(=CCC4(C3(CC(C4C(CCC(C(C)(C)O)O)C(=O)O)O)C)C)C2(CCC1=O)C)C |
| SMILES (Isomeric) | C[C@]12CCC(=O)C([C@@H]1CC=C3C2=CC[C@]4([C@]3(C[C@H]([C@@H]4[C@@H](CC[C@H](C(C)(C)O)O)C(=O)O)O)C)C)(C)C |
| InChI | InChI=1S/C30H46O6/c1-26(2)21-10-9-19-18(28(21,5)14-13-22(26)32)12-15-29(6)24(20(31)16-30(19,29)7)17(25(34)35)8-11-23(33)27(3,4)36/h9,12,17,20-21,23-24,31,33,36H,8,10-11,13-16H2,1-7H3,(H,34,35)/t17-,20-,21+,23-,24+,28-,29-,30+/m1/s1 |
| InChI Key | PSZGFAJDPOKKKB-UOBMDJCESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H46O6 |
| Molecular Weight | 502.70 g/mol |
| Exact Mass | 502.32943918 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 4.66 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9864 | 98.64% |
| Caco-2 | + | 0.5812 | 58.12% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8721 | 87.21% |
| OATP2B1 inhibitior | - | 0.7199 | 71.99% |
| OATP1B1 inhibitior | + | 0.8640 | 86.40% |
| OATP1B3 inhibitior | - | 0.2437 | 24.37% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7282 | 72.82% |
| BSEP inhibitior | + | 0.6023 | 60.23% |
| P-glycoprotein inhibitior | - | 0.5693 | 56.93% |
| P-glycoprotein substrate | - | 0.5252 | 52.52% |
| CYP3A4 substrate | + | 0.6663 | 66.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8838 | 88.38% |
| CYP3A4 inhibition | - | 0.8089 | 80.89% |
| CYP2C9 inhibition | - | 0.8910 | 89.10% |
| CYP2C19 inhibition | - | 0.8871 | 88.71% |
| CYP2D6 inhibition | - | 0.9561 | 95.61% |
| CYP1A2 inhibition | - | 0.9389 | 93.89% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9396 | 93.96% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7109 | 71.09% |
| Eye corrosion | - | 0.9946 | 99.46% |
| Eye irritation | - | 0.9412 | 94.12% |
| Skin irritation | + | 0.6975 | 69.75% |
| Skin corrosion | - | 0.9440 | 94.40% |
| Ames mutagenesis | - | 0.7532 | 75.32% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5151 | 51.51% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6217 | 62.17% |
| skin sensitisation | - | 0.7334 | 73.34% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7806 | 78.06% |
| Acute Oral Toxicity (c) | III | 0.4975 | 49.75% |
| Estrogen receptor binding | + | 0.7503 | 75.03% |
| Androgen receptor binding | + | 0.7197 | 71.97% |
| Thyroid receptor binding | + | 0.6843 | 68.43% |
| Glucocorticoid receptor binding | + | 0.8009 | 80.09% |
| Aromatase binding | + | 0.6809 | 68.09% |
| PPAR gamma | + | 0.6037 | 60.37% |
| Honey bee toxicity | - | 0.7697 | 76.97% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9973 | 99.73% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.59% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.07% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.84% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.19% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.68% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.92% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.06% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.18% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.47% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.27% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.99% | 100.00% |
| CHEMBL204 | P00734 | Thrombin | 84.67% | 96.01% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.97% | 100.00% |
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 | 146682385 |
| LOTUS | LTS0241786 |
| wikiData | Q105214490 |