25-Hydroxyporicoic Acid H
| Internal ID | b438a0f1-cbb5-4a97-a848-e906c73eb8f7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid |
| SMILES (Canonical) | CC(=C)C1CCC2=C(C1(C)CCC(=O)O)CCC3(C2(CC(C3C(CCC(=C)C(C)(C)O)C(=O)O)O)C)C |
| SMILES (Isomeric) | CC(=C)[C@@H]1CCC2=C([C@@]1(C)CCC(=O)O)CC[C@]3([C@]2(C[C@H]([C@@H]3C(CCC(=C)C(C)(C)O)C(=O)O)O)C)C |
| InChI | InChI=1S/C31H48O6/c1-18(2)21-11-12-23-22(29(21,6)15-14-25(33)34)13-16-30(7)26(24(32)17-31(23,30)8)20(27(35)36)10-9-19(3)28(4,5)37/h20-21,24,26,32,37H,1,3,9-17H2,2,4-8H3,(H,33,34)(H,35,36)/t20?,21-,24+,26-,29-,30+,31-/m0/s1 |
| InChI Key | ZUQVIKQNZXSXML-OHUXFVNZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H48O6 |
| Molecular Weight | 516.70 g/mol |
| Exact Mass | 516.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 6.14 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| CHEMBL266514 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | - | 0.5721 | 57.21% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8561 | 85.61% |
| OATP2B1 inhibitior | - | 0.5690 | 56.90% |
| OATP1B1 inhibitior | + | 0.8285 | 82.85% |
| OATP1B3 inhibitior | - | 0.5674 | 56.74% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6282 | 62.82% |
| BSEP inhibitior | + | 0.8196 | 81.96% |
| P-glycoprotein inhibitior | - | 0.4699 | 46.99% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.7084 | 70.84% |
| CYP2C9 substrate | - | 0.8151 | 81.51% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | - | 0.7946 | 79.46% |
| CYP2C9 inhibition | - | 0.9225 | 92.25% |
| CYP2C19 inhibition | - | 0.9462 | 94.62% |
| CYP2D6 inhibition | - | 0.9583 | 95.83% |
| CYP1A2 inhibition | - | 0.9483 | 94.83% |
| CYP2C8 inhibition | + | 0.5074 | 50.74% |
| CYP inhibitory promiscuity | - | 0.8942 | 89.42% |
| UGT catelyzed | + | 0.7362 | 73.62% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7204 | 72.04% |
| Eye corrosion | - | 0.9945 | 99.45% |
| Eye irritation | - | 0.9093 | 90.93% |
| Skin irritation | + | 0.6903 | 69.03% |
| Skin corrosion | - | 0.9477 | 94.77% |
| Ames mutagenesis | - | 0.6678 | 66.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5995 | 59.95% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6184 | 61.84% |
| skin sensitisation | - | 0.6561 | 65.61% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.8116 | 81.16% |
| Acute Oral Toxicity (c) | III | 0.6127 | 61.27% |
| Estrogen receptor binding | + | 0.6526 | 65.26% |
| Androgen receptor binding | + | 0.7569 | 75.69% |
| Thyroid receptor binding | + | 0.5894 | 58.94% |
| Glucocorticoid receptor binding | + | 0.6703 | 67.03% |
| Aromatase binding | + | 0.6880 | 68.80% |
| PPAR gamma | + | 0.5772 | 57.72% |
| Honey bee toxicity | - | 0.7888 | 78.88% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| 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 | 98.38% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.93% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.51% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.84% | 97.25% |
| CHEMBL204 | P00734 | Thrombin | 90.17% | 96.01% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.04% | 95.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.36% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.21% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.04% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.52% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.11% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.57% | 95.56% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.84% | 90.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.28% | 96.61% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.74% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.54% | 93.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.28% | 96.90% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.97% | 83.82% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.90% | 93.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.14% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 16736865 |
| LOTUS | LTS0208889 |
| wikiData | Q105384073 |