Elfvingic acid H
| Internal ID | 6b952604-5b1f-480e-9066-2d861a0ec03f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (Z)-6-[(1R,2S,3R,5R,6R,10S,13R)-10-(2-carboxyethyl)-3-hydroxy-2,6,10-trimethyl-7-oxo-11-prop-1-en-2-yl-14-oxatetracyclo[7.5.0.01,13.02,6]tetradec-8-en-5-yl]-4-hydroxy-2-methylhept-5-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O8/c1-15(2)19-13-24-30(38-24)21(27(19,5)9-8-25(34)35)14-22(32)28(6)20(12-23(33)29(28,30)7)16(3)10-18(31)11-17(4)26(36)37/h10,14,17-20,23-24,31,33H,1,8-9,11-13H2,2-7H3,(H,34,35)(H,36,37)/b16-10-/t17?,18?,19?,20-,23-,24-,27+,28+,29-,30+/m1/s1 |
| InChI Key | IVUMPSQJAYHIRL-QWJOMPCZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H42O8 |
| Molecular Weight | 530.60 g/mol |
| Exact Mass | 530.28796829 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.91 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9876 | 98.76% |
| Caco-2 | - | 0.7374 | 73.74% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6601 | 66.01% |
| OATP2B1 inhibitior | - | 0.7137 | 71.37% |
| OATP1B1 inhibitior | + | 0.8490 | 84.90% |
| OATP1B3 inhibitior | + | 0.9200 | 92.00% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7053 | 70.53% |
| BSEP inhibitior | + | 0.6617 | 66.17% |
| P-glycoprotein inhibitior | + | 0.5829 | 58.29% |
| P-glycoprotein substrate | + | 0.6885 | 68.85% |
| CYP3A4 substrate | + | 0.6664 | 66.64% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.8786 | 87.86% |
| CYP3A4 inhibition | - | 0.5384 | 53.84% |
| CYP2C9 inhibition | - | 0.7918 | 79.18% |
| CYP2C19 inhibition | - | 0.8923 | 89.23% |
| CYP2D6 inhibition | - | 0.9577 | 95.77% |
| CYP1A2 inhibition | - | 0.7483 | 74.83% |
| CYP2C8 inhibition | + | 0.4835 | 48.35% |
| CYP inhibitory promiscuity | - | 0.9493 | 94.93% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6119 | 61.19% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9263 | 92.63% |
| Skin irritation | + | 0.5534 | 55.34% |
| Skin corrosion | - | 0.9178 | 91.78% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5731 | 57.31% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6084 | 60.84% |
| skin sensitisation | - | 0.7855 | 78.55% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.6693 | 66.93% |
| Acute Oral Toxicity (c) | I | 0.3553 | 35.53% |
| Estrogen receptor binding | + | 0.6701 | 67.01% |
| Androgen receptor binding | + | 0.7462 | 74.62% |
| Thyroid receptor binding | + | 0.5896 | 58.96% |
| Glucocorticoid receptor binding | + | 0.7730 | 77.30% |
| Aromatase binding | + | 0.7427 | 74.27% |
| PPAR gamma | + | 0.5778 | 57.78% |
| Honey bee toxicity | - | 0.7621 | 76.21% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.9964 | 99.64% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.32% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.99% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.98% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.93% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.29% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.12% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.21% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.87% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.10% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.32% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.35% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.03% | 97.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.03% | 94.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.68% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.72% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.18% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.50% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.23% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.61% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.70% | 99.23% |
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 | 11016885 |
| LOTUS | LTS0240272 |
| wikiData | Q77571298 |