3Beta-Hydroxy-18Alpha,19Alpha-Urs-20-En-28-Oic Acid
| Internal ID | c1ad6428-dd0a-4a7b-aa9c-851ef8ae95da |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,4aR,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h10,19-24,31H,8-9,11-17H2,1-7H3,(H,32,33)/t19-,20-,21+,22-,23+,24-,27+,28-,29-,30+/m1/s1 |
| InChI Key | HNJKFVJZKCXLRL-SILQXMKOSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H48O3 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 7.09 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 3-HAAU cpd |
| RefChem:69164 |
| (1S,4aR,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| 851207-88-0 |
| CHEMBL517086 |
| SCHEMBL14436778 |
| DTXSID001280708 |
| (3I(2),19I+/-)-3-Hydroxyurs-20-en-28-oic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | - | 0.5546 | 55.46% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8518 | 85.18% |
| OATP2B1 inhibitior | - | 0.7222 | 72.22% |
| OATP1B1 inhibitior | + | 0.9050 | 90.50% |
| OATP1B3 inhibitior | + | 0.9208 | 92.08% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8454 | 84.54% |
| P-glycoprotein inhibitior | - | 0.8130 | 81.30% |
| P-glycoprotein substrate | - | 0.7990 | 79.90% |
| CYP3A4 substrate | + | 0.6815 | 68.15% |
| CYP2C9 substrate | - | 0.8404 | 84.04% |
| CYP2D6 substrate | - | 0.8509 | 85.09% |
| CYP3A4 inhibition | - | 0.8108 | 81.08% |
| CYP2C9 inhibition | - | 0.9137 | 91.37% |
| CYP2C19 inhibition | - | 0.9019 | 90.19% |
| CYP2D6 inhibition | - | 0.9527 | 95.27% |
| CYP1A2 inhibition | - | 0.9223 | 92.23% |
| CYP2C8 inhibition | - | 0.5977 | 59.77% |
| CYP inhibitory promiscuity | - | 0.9047 | 90.47% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6007 | 60.07% |
| Eye corrosion | - | 0.9954 | 99.54% |
| Eye irritation | - | 0.9517 | 95.17% |
| Skin irritation | + | 0.6455 | 64.55% |
| Skin corrosion | - | 0.9678 | 96.78% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4352 | 43.52% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.7709 | 77.09% |
| skin sensitisation | + | 0.6431 | 64.31% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8886 | 88.86% |
| Acute Oral Toxicity (c) | III | 0.7946 | 79.46% |
| Estrogen receptor binding | + | 0.8275 | 82.75% |
| Androgen receptor binding | + | 0.7432 | 74.32% |
| Thyroid receptor binding | + | 0.6633 | 66.33% |
| Glucocorticoid receptor binding | + | 0.7628 | 76.28% |
| Aromatase binding | + | 0.7145 | 71.45% |
| PPAR gamma | + | 0.6004 | 60.04% |
| Honey bee toxicity | - | 0.8072 | 80.72% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9951 | 99.51% |
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 | 92.18% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.99% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.92% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.06% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.61% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.25% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.91% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 82.86% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.10% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.60% | 92.94% |
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 | 44575399 |
| LOTUS | LTS0238395 |
| wikiData | Q105030900 |