3beta,4beta,23-Trihydroxy-24-nor-olean-12-en-28-oic acid
| Internal ID | 41ef0827-7200-441c-8f97-7de0c3df30ec |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| SMILES (Canonical) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(CO)O)O)C)C)C2C1)C)C(=O)O)C |
| SMILES (Isomeric) | C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(CO)O)O |
| InChI | InChI=1S/C29H46O5/c1-24(2)12-14-28(23(32)33)15-13-26(4)18(19(28)16-24)6-7-20-25(3)10-9-22(31)29(34,17-30)21(25)8-11-27(20,26)5/h6,19-22,30-31,34H,7-17H2,1-5H3,(H,32,33)/t19-,20+,21+,22-,25+,26+,27+,28-,29+/m0/s1 |
| InChI Key | NOYVDDIWMWHGKL-FENDIVEOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H46O5 |
| Molecular Weight | 474.70 g/mol |
| Exact Mass | 474.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.93 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| RefChem:95621 |
| (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| CHEBI:69578 |
| Q27137922 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9687 | 96.87% |
| Caco-2 | - | 0.5573 | 55.73% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8659 | 86.59% |
| OATP2B1 inhibitior | - | 0.7179 | 71.79% |
| OATP1B1 inhibitior | + | 0.8609 | 86.09% |
| OATP1B3 inhibitior | - | 0.6510 | 65.10% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6199 | 61.99% |
| BSEP inhibitior | + | 0.8893 | 88.93% |
| P-glycoprotein inhibitior | - | 0.8332 | 83.32% |
| P-glycoprotein substrate | - | 0.8104 | 81.04% |
| CYP3A4 substrate | + | 0.6490 | 64.90% |
| CYP2C9 substrate | - | 0.8075 | 80.75% |
| CYP2D6 substrate | - | 0.8716 | 87.16% |
| CYP3A4 inhibition | - | 0.9038 | 90.38% |
| CYP2C9 inhibition | - | 0.8439 | 84.39% |
| CYP2C19 inhibition | - | 0.9006 | 90.06% |
| CYP2D6 inhibition | - | 0.9447 | 94.47% |
| CYP1A2 inhibition | - | 0.9008 | 90.08% |
| CYP2C8 inhibition | - | 0.6460 | 64.60% |
| CYP inhibitory promiscuity | - | 0.9508 | 95.08% |
| UGT catelyzed | - | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7238 | 72.38% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.9242 | 92.42% |
| Skin irritation | - | 0.5137 | 51.37% |
| Skin corrosion | - | 0.9578 | 95.78% |
| Ames mutagenesis | - | 0.8270 | 82.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3768 | 37.68% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.8375 | 83.75% |
| skin sensitisation | - | 0.8540 | 85.40% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7298 | 72.98% |
| Acute Oral Toxicity (c) | III | 0.8032 | 80.32% |
| Estrogen receptor binding | + | 0.7880 | 78.80% |
| Androgen receptor binding | + | 0.7082 | 70.82% |
| Thyroid receptor binding | + | 0.5969 | 59.69% |
| Glucocorticoid receptor binding | + | 0.7670 | 76.70% |
| Aromatase binding | + | 0.7171 | 71.71% |
| PPAR gamma | + | 0.5792 | 57.92% |
| Honey bee toxicity | - | 0.8819 | 88.19% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9863 | 98.63% |
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 |
|---|---|---|---|---|
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.37% | 95.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.03% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.99% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.70% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.35% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.64% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.16% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.56% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.41% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.38% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.28% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.48% | 93.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.24% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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