16alpha,26-Dihydroxylanosta-8,24-dien-3-one
| Internal ID | e091a4bc-2451-4bee-b0c6-f8e1bfc306cf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5R,10S,13R,14R,16R,17R)-16-hydroxy-17-[(2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O3/c1-19(18-31)9-8-10-20(2)26-23(32)17-30(7)22-11-12-24-27(3,4)25(33)14-15-28(24,5)21(22)13-16-29(26,30)6/h9,20,23-24,26,31-32H,8,10-18H2,1-7H3/t20-,23-,24+,26+,28-,29-,30+/m1/s1 |
| InChI Key | BXYMDRLMMWHQPT-UHTZFNSYSA-N |
| Popularity | 1 reference 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 | 6.00 |
| Atomic LogP (AlogP) | 6.63 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.5639 | 56.39% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7672 | 76.72% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.8010 | 80.10% |
| OATP1B3 inhibitior | + | 0.9715 | 97.15% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.6962 | 69.62% |
| BSEP inhibitior | + | 0.9327 | 93.27% |
| P-glycoprotein inhibitior | - | 0.4332 | 43.32% |
| P-glycoprotein substrate | - | 0.6771 | 67.71% |
| CYP3A4 substrate | + | 0.6785 | 67.85% |
| CYP2C9 substrate | - | 0.8407 | 84.07% |
| CYP2D6 substrate | - | 0.7921 | 79.21% |
| CYP3A4 inhibition | - | 0.8578 | 85.78% |
| CYP2C9 inhibition | - | 0.8829 | 88.29% |
| CYP2C19 inhibition | - | 0.9352 | 93.52% |
| CYP2D6 inhibition | - | 0.9221 | 92.21% |
| CYP1A2 inhibition | - | 0.9132 | 91.32% |
| CYP2C8 inhibition | - | 0.6386 | 63.86% |
| CYP inhibitory promiscuity | - | 0.7151 | 71.51% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6159 | 61.59% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.9572 | 95.72% |
| Skin irritation | + | 0.5613 | 56.13% |
| Skin corrosion | - | 0.9652 | 96.52% |
| Ames mutagenesis | - | 0.6432 | 64.32% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4020 | 40.20% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.8447 | 84.47% |
| skin sensitisation | - | 0.7456 | 74.56% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.4676 | 46.76% |
| Acute Oral Toxicity (c) | III | 0.8538 | 85.38% |
| Estrogen receptor binding | + | 0.7624 | 76.24% |
| Androgen receptor binding | + | 0.7332 | 73.32% |
| Thyroid receptor binding | + | 0.7262 | 72.62% |
| Glucocorticoid receptor binding | + | 0.8164 | 81.64% |
| Aromatase binding | + | 0.7550 | 75.50% |
| PPAR gamma | + | 0.6474 | 64.74% |
| Honey bee toxicity | - | 0.8084 | 80.84% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9817 | 98.17% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.42% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.71% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.02% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.08% | 96.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 90.96% | 91.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.89% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.69% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.69% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.00% | 82.69% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 88.56% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.83% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.58% | 90.08% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 85.28% | 95.92% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 84.90% | 96.03% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.28% | 98.33% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.13% | 95.38% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.97% | 97.05% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.57% | 95.93% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.27% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.70% | 93.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.06% | 93.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.68% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.40% | 93.56% |
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 | 139584836 |
| LOTUS | LTS0265696 |
| wikiData | Q77376708 |