3-(2-Hydroxyacetoxy)-5alpha,8alpha-peroxydehydrotumulosic acid
| Internal ID | 2acc7fc1-f9a0-43f2-9b90-228a50e6dfea |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R)-2-[(1S,2R,4R,5R,6R,10R,13S,15S)-4-hydroxy-13-(2-hydroxyacetyl)oxy-2,6,10,14,14-pentamethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-5-yl]-6-methyl-5-methylideneheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H48O8/c1-19(2)20(3)9-10-21(27(37)38)26-22(35)17-31(8)30(26,7)13-11-23-29(6)14-12-24(39-25(36)18-34)28(4,5)33(29)16-15-32(23,31)40-41-33/h11,15-16,19,21-22,24,26,34-35H,3,9-10,12-14,17-18H2,1-2,4-8H3,(H,37,38)/t21-,22-,24+,26+,29-,30-,31-,32-,33-/m1/s1 |
| InChI Key | LMEMBPKCZMYYLN-BSBNKEKMSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C33H48O8 |
| Molecular Weight | 572.70 g/mol |
| Exact Mass | 572.33491849 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.14 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| 3-(2-hydroxyacetoxy)-5alpha,8alpha-peroxydehydrotumulosic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9541 | 95.41% |
| Caco-2 | - | 0.7117 | 71.17% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8233 | 82.33% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.8329 | 83.29% |
| OATP1B3 inhibitior | + | 0.8460 | 84.60% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5173 | 51.73% |
| BSEP inhibitior | + | 0.7910 | 79.10% |
| P-glycoprotein inhibitior | + | 0.7380 | 73.80% |
| P-glycoprotein substrate | + | 0.5380 | 53.80% |
| CYP3A4 substrate | + | 0.7089 | 70.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8530 | 85.30% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.7807 | 78.07% |
| CYP2C19 inhibition | - | 0.8988 | 89.88% |
| CYP2D6 inhibition | - | 0.9452 | 94.52% |
| CYP1A2 inhibition | - | 0.8287 | 82.87% |
| CYP2C8 inhibition | + | 0.6636 | 66.36% |
| CYP inhibitory promiscuity | - | 0.9255 | 92.55% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5319 | 53.19% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9227 | 92.27% |
| Skin irritation | + | 0.5386 | 53.86% |
| Skin corrosion | - | 0.9328 | 93.28% |
| Ames mutagenesis | - | 0.6218 | 62.18% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6855 | 68.55% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5444 | 54.44% |
| skin sensitisation | - | 0.8893 | 88.93% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6996 | 69.96% |
| Acute Oral Toxicity (c) | III | 0.5949 | 59.49% |
| Estrogen receptor binding | + | 0.6911 | 69.11% |
| Androgen receptor binding | + | 0.7790 | 77.90% |
| Thyroid receptor binding | + | 0.5800 | 58.00% |
| Glucocorticoid receptor binding | + | 0.7166 | 71.66% |
| Aromatase binding | + | 0.7049 | 70.49% |
| PPAR gamma | + | 0.6239 | 62.39% |
| Honey bee toxicity | - | 0.7646 | 76.46% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6159 | 61.59% |
| Fish aquatic toxicity | + | 0.9889 | 98.89% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.79% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.79% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.43% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.24% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.40% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.02% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.63% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.83% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.09% | 96.38% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 88.59% | 82.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.61% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.35% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.64% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.15% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.12% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.97% | 97.14% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.96% | 95.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.48% | 89.05% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.27% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.26% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.44% | 90.17% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.95% | 95.71% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.89% | 94.08% |
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 | 137632272 |
| LOTUS | LTS0047889 |
| wikiData | Q77564437 |