21-Hydroxylanosta-8,24-dien-3-one
| Internal ID | 27ef54d9-6c1f-4234-ad94-4f2b8b95b444 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5R,10S,13R,14R,17R)-17-[(2R)-1-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/C30H48O2/c1-20(2)9-8-10-21(19-31)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,21-22,25,31H,8,10-19H2,1-7H3/t21-,22+,25-,28+,29+,30-/m0/s1 |
| InChI Key | OEQYASIYRZNOIT-KTKIDDBTSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C30H48O2 |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 7.66 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6542 | 65.42% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7909 | 79.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8052 | 80.52% |
| OATP1B3 inhibitior | + | 0.9227 | 92.27% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.7158 | 71.58% |
| BSEP inhibitior | + | 0.9626 | 96.26% |
| P-glycoprotein inhibitior | - | 0.4456 | 44.56% |
| P-glycoprotein substrate | - | 0.6837 | 68.37% |
| CYP3A4 substrate | + | 0.6483 | 64.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8045 | 80.45% |
| CYP3A4 inhibition | - | 0.8921 | 89.21% |
| CYP2C9 inhibition | - | 0.8191 | 81.91% |
| CYP2C19 inhibition | - | 0.7851 | 78.51% |
| CYP2D6 inhibition | - | 0.9353 | 93.53% |
| CYP1A2 inhibition | - | 0.8774 | 87.74% |
| CYP2C8 inhibition | - | 0.6466 | 64.66% |
| CYP inhibitory promiscuity | - | 0.7135 | 71.35% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5832 | 58.32% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9297 | 92.97% |
| Skin irritation | - | 0.5565 | 55.65% |
| Skin corrosion | - | 0.9701 | 97.01% |
| Ames mutagenesis | - | 0.5418 | 54.18% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6882 | 68.82% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.7741 | 77.41% |
| skin sensitisation | - | 0.6815 | 68.15% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6674 | 66.74% |
| Acute Oral Toxicity (c) | III | 0.7919 | 79.19% |
| Estrogen receptor binding | + | 0.8145 | 81.45% |
| Androgen receptor binding | + | 0.7496 | 74.96% |
| Thyroid receptor binding | + | 0.7587 | 75.87% |
| Glucocorticoid receptor binding | + | 0.7805 | 78.05% |
| Aromatase binding | + | 0.6896 | 68.96% |
| PPAR gamma | + | 0.6610 | 66.10% |
| Honey bee toxicity | - | 0.7965 | 79.65% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9847 | 98.47% |
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 | 95.35% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.56% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.95% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.75% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.64% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.69% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.86% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.28% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.76% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.77% | 95.93% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.71% | 98.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.53% | 91.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.26% | 91.19% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.12% | 91.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.08% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.59% | 90.08% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.00% | 93.04% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.51% | 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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| There are no matching plants. |
| PubChem | 15292988 |
| LOTUS | LTS0140530 |
| wikiData | Q77511927 |