Piptolinic acid B
| Internal ID | 39f47800-a796-4782-a181-483da6cd4bb0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R)-2-[(3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H48O4/c1-19(2)21(5)9-10-22(28(34)35)24-13-17-31(8)26-12-11-23(20(3)4)29(6,16-15-27(32)33)25(26)14-18-30(24,31)7/h19,22-24H,3,5,9-18H2,1-2,4,6-8H3,(H,32,33)(H,34,35)/t22-,23+,24?,29+,30-,31+/m1/s1 |
| InChI Key | LLMXBZDIOIJCEF-GOCHJLPOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H48O4 |
| Molecular Weight | 484.70 g/mol |
| Exact Mass | 484.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 8.10 |
| Atomic LogP (AlogP) | 8.05 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9882 | 98.82% |
| Caco-2 | + | 0.5271 | 52.71% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7678 | 76.78% |
| OATP2B1 inhibitior | - | 0.7102 | 71.02% |
| OATP1B1 inhibitior | + | 0.8494 | 84.94% |
| OATP1B3 inhibitior | - | 0.4528 | 45.28% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6032 | 60.32% |
| BSEP inhibitior | + | 0.7812 | 78.12% |
| P-glycoprotein inhibitior | - | 0.4386 | 43.86% |
| P-glycoprotein substrate | - | 0.5218 | 52.18% |
| CYP3A4 substrate | + | 0.6552 | 65.52% |
| CYP2C9 substrate | - | 0.5859 | 58.59% |
| CYP2D6 substrate | - | 0.8733 | 87.33% |
| CYP3A4 inhibition | - | 0.8056 | 80.56% |
| CYP2C9 inhibition | - | 0.8746 | 87.46% |
| CYP2C19 inhibition | - | 0.9201 | 92.01% |
| CYP2D6 inhibition | - | 0.9545 | 95.45% |
| CYP1A2 inhibition | - | 0.8899 | 88.99% |
| CYP2C8 inhibition | + | 0.4465 | 44.65% |
| CYP inhibitory promiscuity | - | 0.8689 | 86.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.7156 | 71.56% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9017 | 90.17% |
| Skin irritation | - | 0.5232 | 52.32% |
| Skin corrosion | - | 0.9598 | 95.98% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6344 | 63.44% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | + | 0.5775 | 57.75% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7392 | 73.92% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7543 | 75.43% |
| Acute Oral Toxicity (c) | III | 0.6603 | 66.03% |
| Estrogen receptor binding | + | 0.6738 | 67.38% |
| Androgen receptor binding | + | 0.7663 | 76.63% |
| Thyroid receptor binding | + | 0.6310 | 63.10% |
| Glucocorticoid receptor binding | + | 0.7686 | 76.86% |
| Aromatase binding | + | 0.6809 | 68.09% |
| PPAR gamma | + | 0.5733 | 57.33% |
| Honey bee toxicity | - | 0.8190 | 81.90% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.25% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.05% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.78% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.98% | 83.82% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.44% | 95.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.15% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.18% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.08% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.75% | 93.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.12% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.20% | 97.09% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 84.12% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.01% | 95.56% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 83.75% | 98.77% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.16% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.85% | 90.71% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.70% | 93.31% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.79% | 96.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.82% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.27% | 95.89% |
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 | 139590867 |
| LOTUS | LTS0108396 |
| wikiData | Q105153583 |