Fomitellic acid C
| Internal ID | 4e73e458-da7a-4862-927b-3704561c5d5c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,3S,4R,5R,10S,11R,13R,14R,17R)-1,3-dihydroxy-11-methoxy-4,10,13,14-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-7-oxo-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-4-carboxylic acid |
| SMILES (Canonical) | CC(CCC=C(C)C)C1CCC2(C1(CC(C3=C2C(=O)CC4C3(C(CC(C4(C)C(=O)O)O)O)C)OC)C)C |
| SMILES (Isomeric) | C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(C[C@H](C3=C2C(=O)C[C@@H]4[C@@]3([C@@H](C[C@@H]([C@]4(C)C(=O)O)O)O)C)OC)C)C |
| InChI | InChI=1S/C31H48O6/c1-17(2)10-9-11-18(3)19-12-13-28(4)25-20(32)14-22-30(6,26(25)21(37-8)16-29(19,28)5)23(33)15-24(34)31(22,7)27(35)36/h10,18-19,21-24,33-34H,9,11-16H2,1-8H3,(H,35,36)/t18-,19-,21-,22-,23-,24+,28+,29-,30-,31-/m1/s1 |
| InChI Key | IDJOIVLQLLXEIY-LNCPFJTHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H48O6 |
| Molecular Weight | 516.70 g/mol |
| Exact Mass | 516.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.32 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| CHEMBL517801 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9824 | 98.24% |
| Caco-2 | - | 0.5898 | 58.98% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7992 | 79.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7937 | 79.37% |
| OATP1B3 inhibitior | - | 0.2766 | 27.66% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8359 | 83.59% |
| P-glycoprotein inhibitior | + | 0.6471 | 64.71% |
| P-glycoprotein substrate | + | 0.5500 | 55.00% |
| CYP3A4 substrate | + | 0.6934 | 69.34% |
| CYP2C9 substrate | - | 0.7791 | 77.91% |
| CYP2D6 substrate | - | 0.9002 | 90.02% |
| CYP3A4 inhibition | - | 0.7567 | 75.67% |
| CYP2C9 inhibition | - | 0.7953 | 79.53% |
| CYP2C19 inhibition | - | 0.8969 | 89.69% |
| CYP2D6 inhibition | - | 0.9456 | 94.56% |
| CYP1A2 inhibition | - | 0.8203 | 82.03% |
| CYP2C8 inhibition | - | 0.5599 | 55.99% |
| CYP inhibitory promiscuity | - | 0.8259 | 82.59% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6852 | 68.52% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.9278 | 92.78% |
| Skin irritation | + | 0.6034 | 60.34% |
| Skin corrosion | - | 0.9496 | 94.96% |
| Ames mutagenesis | - | 0.6781 | 67.81% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4226 | 42.26% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.6645 | 66.45% |
| skin sensitisation | - | 0.8150 | 81.50% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.5660 | 56.60% |
| Acute Oral Toxicity (c) | I | 0.7131 | 71.31% |
| Estrogen receptor binding | + | 0.6849 | 68.49% |
| Androgen receptor binding | + | 0.7327 | 73.27% |
| Thyroid receptor binding | + | 0.6544 | 65.44% |
| Glucocorticoid receptor binding | + | 0.7860 | 78.60% |
| Aromatase binding | + | 0.7512 | 75.12% |
| PPAR gamma | + | 0.6247 | 62.47% |
| Honey bee toxicity | - | 0.6370 | 63.70% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9935 | 99.35% |
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 | 98.32% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.84% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.22% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.70% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.64% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.95% | 93.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.61% | 82.69% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 87.51% | 94.78% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.29% | 95.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.27% | 89.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.94% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.63% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.37% | 93.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.48% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.15% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.50% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.15% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.99% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.98% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.85% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.69% | 94.75% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.22% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.15% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 44566513 |
| LOTUS | LTS0275344 |
| wikiData | Q105111391 |