Piptolinic acid D
| Internal ID | ad381374-4e8b-43f1-a838-498873387c75 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,16-dioxo-2,5,6,12,15,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O4/c1-18(2)9-8-10-19(26(33)34)25-22(31)17-30(7)21-11-12-23-27(3,4)24(32)14-15-28(23,5)20(21)13-16-29(25,30)6/h9,11,13,19,23,25H,8,10,12,14-17H2,1-7H3,(H,33,34)/t19-,23+,25+,28-,29-,30+/m1/s1 |
| InChI Key | MBPMNCWCPNRGJT-JLPRQSABSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H42O4 |
| Molecular Weight | 466.70 g/mol |
| Exact Mass | 466.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 71.40 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 6.71 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | + | 0.5712 | 57.12% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8891 | 88.91% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.8404 | 84.04% |
| OATP1B3 inhibitior | - | 0.5000 | 50.00% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5282 | 52.82% |
| BSEP inhibitior | + | 0.9586 | 95.86% |
| P-glycoprotein inhibitior | + | 0.7009 | 70.09% |
| P-glycoprotein substrate | - | 0.6493 | 64.93% |
| CYP3A4 substrate | + | 0.6464 | 64.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8844 | 88.44% |
| CYP3A4 inhibition | - | 0.8400 | 84.00% |
| CYP2C9 inhibition | - | 0.9175 | 91.75% |
| CYP2C19 inhibition | - | 0.9401 | 94.01% |
| CYP2D6 inhibition | - | 0.9632 | 96.32% |
| CYP1A2 inhibition | - | 0.9054 | 90.54% |
| CYP2C8 inhibition | - | 0.5740 | 57.40% |
| CYP inhibitory promiscuity | - | 0.8818 | 88.18% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6917 | 69.17% |
| Eye corrosion | - | 0.9953 | 99.53% |
| Eye irritation | - | 0.9449 | 94.49% |
| Skin irritation | + | 0.6855 | 68.55% |
| Skin corrosion | - | 0.9552 | 95.52% |
| Ames mutagenesis | - | 0.6428 | 64.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4127 | 41.27% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5643 | 56.43% |
| skin sensitisation | - | 0.6360 | 63.60% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6073 | 60.73% |
| Acute Oral Toxicity (c) | III | 0.7583 | 75.83% |
| Estrogen receptor binding | + | 0.7979 | 79.79% |
| Androgen receptor binding | + | 0.7091 | 70.91% |
| Thyroid receptor binding | + | 0.7554 | 75.54% |
| Glucocorticoid receptor binding | + | 0.8161 | 81.61% |
| Aromatase binding | + | 0.7165 | 71.65% |
| PPAR gamma | + | 0.6758 | 67.58% |
| Honey bee toxicity | - | 0.7916 | 79.16% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.48% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.78% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.57% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.15% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.12% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.14% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.92% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.05% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.98% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.32% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.09% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.56% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.39% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139590865 |
| LOTUS | LTS0275967 |
| wikiData | Q105160891 |