11Beta-Hydroxy-3,7-Dioxo-5Alpha-Lanosta-8,24(E)-Dien-26-Oic Acid
| Internal ID | f4381489-7997-4634-bd43-7940e0075f6d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (E,6R)-6-[(5R,10S,11S,13R,14R,17R)-11-hydroxy-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O5/c1-17(9-8-10-18(2)26(34)35)19-11-14-29(6)25-20(31)15-22-27(3,4)23(33)12-13-28(22,5)24(25)21(32)16-30(19,29)7/h10,17,19,21-22,32H,8-9,11-16H2,1-7H3,(H,34,35)/b18-10+/t17-,19-,21+,22+,28+,29+,30-/m1/s1 |
| InChI Key | SAZFHNNKAYSDKP-LOHDOYQRSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C30H44O5 |
| Molecular Weight | 484.70 g/mol |
| Exact Mass | 484.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 91.70 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.90 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| BDBM50113276 |
| 11beta-hydroxy-3,7-dioxo-5alpha-lanosta-8,24(E)-dien-26-oic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | - | 0.5594 | 55.94% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8468 | 84.68% |
| OATP2B1 inhibitior | - | 0.8631 | 86.31% |
| OATP1B1 inhibitior | + | 0.8171 | 81.71% |
| OATP1B3 inhibitior | - | 0.2126 | 21.26% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9030 | 90.30% |
| P-glycoprotein inhibitior | + | 0.5933 | 59.33% |
| P-glycoprotein substrate | - | 0.5575 | 55.75% |
| CYP3A4 substrate | + | 0.6627 | 66.27% |
| CYP2C9 substrate | - | 0.7735 | 77.35% |
| CYP2D6 substrate | - | 0.9031 | 90.31% |
| CYP3A4 inhibition | - | 0.8201 | 82.01% |
| CYP2C9 inhibition | - | 0.9431 | 94.31% |
| CYP2C19 inhibition | - | 0.9722 | 97.22% |
| CYP2D6 inhibition | - | 0.9518 | 95.18% |
| CYP1A2 inhibition | - | 0.9305 | 93.05% |
| CYP2C8 inhibition | - | 0.5782 | 57.82% |
| CYP inhibitory promiscuity | - | 0.8725 | 87.25% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6881 | 68.81% |
| Eye corrosion | - | 0.9958 | 99.58% |
| Eye irritation | - | 0.9348 | 93.48% |
| Skin irritation | + | 0.7614 | 76.14% |
| Skin corrosion | - | 0.9525 | 95.25% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4352 | 43.52% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5697 | 56.97% |
| skin sensitisation | - | 0.6560 | 65.60% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.8193 | 81.93% |
| Acute Oral Toxicity (c) | III | 0.7302 | 73.02% |
| Estrogen receptor binding | + | 0.7152 | 71.52% |
| Androgen receptor binding | + | 0.7429 | 74.29% |
| Thyroid receptor binding | + | 0.6471 | 64.71% |
| Glucocorticoid receptor binding | + | 0.8245 | 82.45% |
| Aromatase binding | + | 0.8098 | 80.98% |
| PPAR gamma | + | 0.5943 | 59.43% |
| Honey bee toxicity | - | 0.7342 | 73.42% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 | 97.39% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.96% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.46% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.15% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.40% | 93.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.70% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.42% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.33% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.12% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.89% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.89% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.70% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.00% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.81% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.30% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.22% | 90.71% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.94% | 98.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.43% | 94.75% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.19% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.16% | 90.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.08% | 90.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.57% | 89.00% |
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 | 46910043 |
| LOTUS | LTS0119883 |
| wikiData | Q77419705 |