Forpinic acid B
| Internal ID | 15cce700-8709-4689-b982-4523e90ba19b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R)-2-[(3R,5R,10S,13R,14R,15S,17R)-15-hydroxy-3-[(3S)-3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl]oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H60O8/c1-22(2)23(3)11-12-24(33(42)43)27-19-29(39)38(9)26-13-14-28-34(4,5)30(46-32(41)21-35(6,44)20-31(40)45-10)16-17-36(28,7)25(26)15-18-37(27,38)8/h22,24,27-30,39,44H,3,11-21H2,1-2,4-10H3,(H,42,43)/t24-,27-,28+,29+,30-,35+,36-,37-,38-/m1/s1 |
| InChI Key | LRUBPHMPSUQKJO-KHAYOEAXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H60O8 |
| Molecular Weight | 644.90 g/mol |
| Exact Mass | 644.42881887 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 7.02 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | - | 0.8111 | 81.11% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8384 | 83.84% |
| OATP2B1 inhibitior | - | 0.5693 | 56.93% |
| OATP1B1 inhibitior | + | 0.7653 | 76.53% |
| OATP1B3 inhibitior | - | 0.5500 | 55.00% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7282 | 72.82% |
| BSEP inhibitior | + | 0.7405 | 74.05% |
| P-glycoprotein inhibitior | + | 0.7637 | 76.37% |
| P-glycoprotein substrate | + | 0.5988 | 59.88% |
| CYP3A4 substrate | + | 0.7241 | 72.41% |
| CYP2C9 substrate | - | 0.8176 | 81.76% |
| CYP2D6 substrate | - | 0.8786 | 87.86% |
| CYP3A4 inhibition | - | 0.7364 | 73.64% |
| CYP2C9 inhibition | - | 0.7503 | 75.03% |
| CYP2C19 inhibition | - | 0.8413 | 84.13% |
| CYP2D6 inhibition | - | 0.9588 | 95.88% |
| CYP1A2 inhibition | - | 0.8154 | 81.54% |
| CYP2C8 inhibition | + | 0.6800 | 68.00% |
| CYP inhibitory promiscuity | - | 0.8871 | 88.71% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6849 | 68.49% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9176 | 91.76% |
| Skin irritation | + | 0.5726 | 57.26% |
| Skin corrosion | - | 0.9487 | 94.87% |
| Ames mutagenesis | - | 0.5437 | 54.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5743 | 57.43% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6209 | 62.09% |
| skin sensitisation | - | 0.8009 | 80.09% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.8505 | 85.05% |
| Acute Oral Toxicity (c) | I | 0.5789 | 57.89% |
| Estrogen receptor binding | + | 0.7112 | 71.12% |
| Androgen receptor binding | + | 0.7515 | 75.15% |
| Thyroid receptor binding | + | 0.5210 | 52.10% |
| Glucocorticoid receptor binding | + | 0.7976 | 79.76% |
| Aromatase binding | + | 0.7525 | 75.25% |
| PPAR gamma | + | 0.6468 | 64.68% |
| Honey bee toxicity | - | 0.6915 | 69.15% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.91% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.52% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.93% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.17% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.32% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.04% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.59% | 90.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.76% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.50% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.24% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.80% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.76% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.97% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 86.82% | 97.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.82% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.91% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.87% | 94.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.71% | 94.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.46% | 97.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.80% | 96.38% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.59% | 82.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.48% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.18% | 95.89% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 83.04% | 91.79% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.27% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.20% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.14% | 93.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.97% | 95.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.57% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682765 |
| LOTUS | LTS0007328 |
| wikiData | Q105156319 |