3-Oxolup-20(29)-en-28-oic acid
| Internal ID | c1022bc7-b283-4279-b8bf-f1d490569a73 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid |
| SMILES (Canonical) | CC(=C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C(=O)O |
| SMILES (Isomeric) | CC(=C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C(=O)O |
| InChI | InChI=1S/C30H46O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-22,24H,1,8-17H2,2-7H3,(H,32,33) |
| InChI Key | SLJTWDNVZKIDAU-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H46O3 |
| Molecular Weight | 454.70 g/mol |
| Exact Mass | 454.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 7.90 |
| Atomic LogP (AlogP) | 7.30 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| DTXSID80963280 |
| (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid |
| BCP18477 |
| NSC152534 |
| LS-15289 |
| 3-Oxolup-20(29)-en-28-oic acid pound>>Liquidambaric acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | - | 0.5458 | 54.58% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8722 | 87.22% |
| OATP2B1 inhibitior | - | 0.7200 | 72.00% |
| OATP1B1 inhibitior | + | 0.8856 | 88.56% |
| OATP1B3 inhibitior | - | 0.5691 | 56.91% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8148 | 81.48% |
| P-glycoprotein inhibitior | - | 0.7256 | 72.56% |
| P-glycoprotein substrate | - | 0.7391 | 73.91% |
| CYP3A4 substrate | + | 0.6324 | 63.24% |
| CYP2C9 substrate | - | 0.6106 | 61.06% |
| CYP2D6 substrate | - | 0.8683 | 86.83% |
| CYP3A4 inhibition | - | 0.8001 | 80.01% |
| CYP2C9 inhibition | - | 0.8770 | 87.70% |
| CYP2C19 inhibition | - | 0.8458 | 84.58% |
| CYP2D6 inhibition | - | 0.9582 | 95.82% |
| CYP1A2 inhibition | - | 0.8863 | 88.63% |
| CYP2C8 inhibition | + | 0.5076 | 50.76% |
| CYP inhibitory promiscuity | - | 0.9209 | 92.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5889 | 58.89% |
| Eye corrosion | - | 0.9942 | 99.42% |
| Eye irritation | - | 0.9003 | 90.03% |
| Skin irritation | + | 0.6608 | 66.08% |
| Skin corrosion | - | 0.9482 | 94.82% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4508 | 45.08% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.7750 | 77.50% |
| skin sensitisation | + | 0.5392 | 53.92% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.5989 | 59.89% |
| Acute Oral Toxicity (c) | III | 0.6403 | 64.03% |
| Estrogen receptor binding | + | 0.8094 | 80.94% |
| Androgen receptor binding | + | 0.7773 | 77.73% |
| Thyroid receptor binding | + | 0.6514 | 65.14% |
| Glucocorticoid receptor binding | + | 0.8193 | 81.93% |
| Aromatase binding | + | 0.7306 | 73.06% |
| PPAR gamma | + | 0.6600 | 66.00% |
| Honey bee toxicity | - | 0.8003 | 80.03% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1293235 | P02545 | Prelamin-A/C |
794.3 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 89.75% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.35% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.77% | 96.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.44% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.38% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.26% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.83% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.81% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.40% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.96% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.20% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.31% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.29% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.39% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.65% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.35% | 93.04% |
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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| PubChem | 289985 |
| LOTUS | LTS0255379 |
| wikiData | Q72443329 |