12,23-Dihydroxy-11alpha-methoxyurs-12-ene-3-one
| Internal ID | 46378ce6-e5cd-463c-99f3-a586f01404eb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14S,14aR,14bS)-13-hydroxy-4-(hydroxymethyl)-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one |
| SMILES (Canonical) | CC1CCC2(CCC3(C(=C(C(C4C3(CCC5C4(CCC(=O)C5(C)CO)C)C)OC)O)C2C1C)C)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=C([C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)[C@@]5(C)CO)C)C)OC)O)[C@@H]2[C@H]1C)C)C |
| InChI | InChI=1S/C31H50O4/c1-18-9-12-27(3)15-16-30(6)23(22(27)19(18)2)24(34)25(35-8)26-28(4)13-11-21(33)29(5,17-32)20(28)10-14-31(26,30)7/h18-20,22,25-26,32,34H,9-17H2,1-8H3/t18-,19+,20-,22+,25-,26-,27-,28+,29+,30-,31-/m1/s1 |
| InChI Key | YPWRVIJLRQKSJU-MMACHFKXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H50O4 |
| Molecular Weight | 486.70 g/mol |
| Exact Mass | 486.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 6.72 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 12,23-Dihydroxy-11alpha-methoxyurs-12-ene-3-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9866 | 98.66% |
| Caco-2 | - | 0.5484 | 54.84% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8300 | 83.00% |
| OATP2B1 inhibitior | - | 0.7111 | 71.11% |
| OATP1B1 inhibitior | + | 0.8453 | 84.53% |
| OATP1B3 inhibitior | + | 0.8777 | 87.77% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6657 | 66.57% |
| BSEP inhibitior | + | 0.8330 | 83.30% |
| P-glycoprotein inhibitior | - | 0.5996 | 59.96% |
| P-glycoprotein substrate | - | 0.6110 | 61.10% |
| CYP3A4 substrate | + | 0.6926 | 69.26% |
| CYP2C9 substrate | - | 0.8104 | 81.04% |
| CYP2D6 substrate | - | 0.8012 | 80.12% |
| CYP3A4 inhibition | - | 0.8006 | 80.06% |
| CYP2C9 inhibition | - | 0.8833 | 88.33% |
| CYP2C19 inhibition | - | 0.8472 | 84.72% |
| CYP2D6 inhibition | - | 0.9370 | 93.70% |
| CYP1A2 inhibition | - | 0.6961 | 69.61% |
| CYP2C8 inhibition | + | 0.5273 | 52.73% |
| CYP inhibitory promiscuity | - | 0.8574 | 85.74% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9220 | 92.20% |
| Carcinogenicity (trinary) | Non-required | 0.6813 | 68.13% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9151 | 91.51% |
| Skin irritation | - | 0.5273 | 52.73% |
| Skin corrosion | - | 0.9711 | 97.11% |
| Ames mutagenesis | - | 0.6977 | 69.77% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4606 | 46.06% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8931 | 89.31% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.4626 | 46.26% |
| Acute Oral Toxicity (c) | III | 0.7211 | 72.11% |
| Estrogen receptor binding | + | 0.6733 | 67.33% |
| Androgen receptor binding | + | 0.7569 | 75.69% |
| Thyroid receptor binding | + | 0.5981 | 59.81% |
| Glucocorticoid receptor binding | + | 0.7882 | 78.82% |
| Aromatase binding | + | 0.6856 | 68.56% |
| PPAR gamma | + | 0.6199 | 61.99% |
| Honey bee toxicity | - | 0.7209 | 72.09% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9589 | 95.89% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.49% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.03% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.34% | 97.25% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.18% | 97.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.67% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.64% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.01% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.09% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.48% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.39% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.65% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.64% | 95.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.12% | 91.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.96% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.26% | 91.07% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.88% | 93.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.24% | 94.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.11% | 91.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.03% | 93.03% |
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 | 44235900 |
| NPASS | NPC141447 |
| LOTUS | LTS0034212 |
| wikiData | Q105352032 |