3,21-Dioxoolean-18-en-28-oic acid
| Internal ID | 59b26f87-6848-403d-9b98-7458ca50fd9f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (4aR,6aR,6aR,6bR,8aR,12aR,14aS)-2,2,6a,6b,9,9,12a-heptamethyl-3,10-dioxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydropicene-4a-carboxylic acid |
| SMILES (Canonical) | CC1(C=C2C3CCC4C5(CCC(=O)C(C5CCC4(C3(CCC2(CC1=O)C(=O)O)C)C)(C)C)C)C |
| SMILES (Isomeric) | C[C@@]12CC[C@]3(CC(=O)C(C=C3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)(C)C)C(=O)O |
| InChI | InChI=1S/C30H44O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h16,18,20-21H,8-15,17H2,1-7H3,(H,33,34)/t18-,20+,21-,27+,28-,29-,30-/m1/s1 |
| InChI Key | RKRGWMZAXCZBPG-AECKPYPVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H44O4 |
| Molecular Weight | 468.70 g/mol |
| Exact Mass | 468.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 71.40 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 6.62 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CHEBI:65798 |
| RefChem:90612 |
| LMPR0106150018 |
| Q27134288 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | - | 0.5519 | 55.19% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.9053 | 90.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8753 | 87.53% |
| OATP1B3 inhibitior | - | 0.5314 | 53.14% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.5679 | 56.79% |
| BSEP inhibitior | + | 0.8618 | 86.18% |
| P-glycoprotein inhibitior | - | 0.4826 | 48.26% |
| P-glycoprotein substrate | - | 0.7277 | 72.77% |
| CYP3A4 substrate | + | 0.5958 | 59.58% |
| CYP2C9 substrate | - | 0.6106 | 61.06% |
| CYP2D6 substrate | - | 0.8683 | 86.83% |
| CYP3A4 inhibition | - | 0.8325 | 83.25% |
| CYP2C9 inhibition | - | 0.9035 | 90.35% |
| CYP2C19 inhibition | - | 0.9337 | 93.37% |
| CYP2D6 inhibition | - | 0.9555 | 95.55% |
| CYP1A2 inhibition | - | 0.8438 | 84.38% |
| CYP2C8 inhibition | - | 0.6370 | 63.70% |
| CYP inhibitory promiscuity | - | 0.9544 | 95.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6764 | 67.64% |
| Eye corrosion | - | 0.9943 | 99.43% |
| Eye irritation | - | 0.9161 | 91.61% |
| Skin irritation | + | 0.6407 | 64.07% |
| Skin corrosion | - | 0.9597 | 95.97% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4378 | 43.78% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6216 | 62.16% |
| skin sensitisation | + | 0.5363 | 53.63% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7838 | 78.38% |
| Acute Oral Toxicity (c) | III | 0.8104 | 81.04% |
| Estrogen receptor binding | + | 0.7538 | 75.38% |
| Androgen receptor binding | + | 0.7213 | 72.13% |
| Thyroid receptor binding | + | 0.6774 | 67.74% |
| Glucocorticoid receptor binding | + | 0.8380 | 83.80% |
| Aromatase binding | + | 0.7272 | 72.72% |
| PPAR gamma | + | 0.6966 | 69.66% |
| Honey bee toxicity | - | 0.8840 | 88.40% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.76% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.58% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.83% | 93.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.59% | 85.30% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.23% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.69% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.59% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.07% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.79% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.85% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.14% | 86.33% |
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