Formipinic acid F
| Internal ID | 63b5bb92-f7cd-46ec-ac7e-e7e92e9e82ee |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R)-2-[(5R,6S,10S,13R,14R,17R)-6-hydroxy-4,4,10,13,14-pentamethyl-3,16-dioxo-2,5,6,12,15,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid |
| SMILES (Canonical) | CC(=CCCC(C1C(=O)CC2(C1(CC=C3C2=CC(C4C3(CCC(=O)C4(C)C)C)O)C)C)C(=O)O)C |
| SMILES (Isomeric) | CC(=CCC[C@H]([C@H]1C(=O)C[C@@]2([C@@]1(CC=C3C2=C[C@@H]([C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)C(=O)O)C |
| InChI | InChI=1S/C30H42O5/c1-17(2)9-8-10-18(26(34)35)24-22(32)16-30(7)20-15-21(31)25-27(3,4)23(33)12-13-28(25,5)19(20)11-14-29(24,30)6/h9,11,15,18,21,24-25,31H,8,10,12-14,16H2,1-7H3,(H,34,35)/t18-,21+,24+,25+,28-,29-,30+/m1/s1 |
| InChI Key | NPSZRCJAIWYJCC-AZKHBSDNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42O5 |
| Molecular Weight | 482.60 g/mol |
| Exact Mass | 482.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 91.70 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 5.68 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| (2R)-2-[(5R,6S,10S,13R,14R,17R)-6-hydroxy-4,4,10,13,14-pentamethyl-3,16-dioxo-2,5,6,12,15,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid |
| Formipinate F |
| (2R)-2-((2S,7R,8S,11R,14R,15R)-8-Hydroxy-2,6,6,11,15-pentamethyl-5,13-dioxotetracyclo(8.7.0.0,.0,)heptadeca-1(17),9-dien-14-yl)-6-methylhept-5-enoate |
| (2R)-2-((5R,6S,10S,13R,14R,17R)-6-hydroxy-4,4,10,13,14-pentamethyl-3,16-dioxo-2,5,6,12,15,17-hexahydro-1H-cyclopenta(a)phenanthren-17-yl)-6-methylhept-5-enoic acid |
| (2R)-2-[(2S,7R,8S,11R,14R,15R)-8-Hydroxy-2,6,6,11,15-pentamethyl-5,13-dioxotetracyclo[8.7.0.0,.0,]heptadeca-1(17),9-dien-14-yl]-6-methylhept-5-enoate |
| RefChem:141279 |
| CHEBI:206939 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | + | 0.5119 | 51.19% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8902 | 89.02% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.8119 | 81.19% |
| OATP1B3 inhibitior | - | 0.5216 | 52.16% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5782 | 57.82% |
| BSEP inhibitior | + | 0.8782 | 87.82% |
| P-glycoprotein inhibitior | + | 0.6938 | 69.38% |
| P-glycoprotein substrate | - | 0.5859 | 58.59% |
| CYP3A4 substrate | + | 0.6604 | 66.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8727 | 87.27% |
| CYP3A4 inhibition | - | 0.8406 | 84.06% |
| CYP2C9 inhibition | - | 0.9343 | 93.43% |
| CYP2C19 inhibition | - | 0.9617 | 96.17% |
| CYP2D6 inhibition | - | 0.9607 | 96.07% |
| CYP1A2 inhibition | - | 0.9104 | 91.04% |
| CYP2C8 inhibition | - | 0.5970 | 59.70% |
| CYP inhibitory promiscuity | - | 0.8502 | 85.02% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6953 | 69.53% |
| Eye corrosion | - | 0.9955 | 99.55% |
| Eye irritation | - | 0.9449 | 94.49% |
| Skin irritation | + | 0.6673 | 66.73% |
| Skin corrosion | - | 0.9579 | 95.79% |
| Ames mutagenesis | - | 0.5828 | 58.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4142 | 41.42% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5732 | 57.32% |
| skin sensitisation | - | 0.6157 | 61.57% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.4693 | 46.93% |
| Acute Oral Toxicity (c) | III | 0.7254 | 72.54% |
| Estrogen receptor binding | + | 0.7960 | 79.60% |
| Androgen receptor binding | + | 0.7048 | 70.48% |
| Thyroid receptor binding | + | 0.6769 | 67.69% |
| Glucocorticoid receptor binding | + | 0.8009 | 80.09% |
| Aromatase binding | + | 0.6926 | 69.26% |
| PPAR gamma | + | 0.6134 | 61.34% |
| Honey bee toxicity | - | 0.8001 | 80.01% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.13% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.04% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.95% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.76% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.40% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.52% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.47% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.00% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.63% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.42% | 100.00% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 81.03% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.52% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.48% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682762 |
| LOTUS | LTS0112157 |
| wikiData | Q105183386 |