Astraeusin I
| Internal ID | 60bcdeb5-b2db-4a74-887b-56fa957da8c0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5R,10S,13R,14R,17R)-17-[(1S)-1-[(2S,6S)-6-methoxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]ethyl]-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/C31H48O3/c1-19-9-11-24(34-27(19)33-8)20(2)21-13-17-31(7)23-10-12-25-28(3,4)26(32)15-16-29(25,5)22(23)14-18-30(21,31)6/h9,20-21,24-25,27H,10-18H2,1-8H3/t20-,21+,24-,25-,27-,29+,30+,31-/m0/s1 |
| InChI Key | HJTGQORBOJNTSC-CNYNGXNLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H48O3 |
| Molecular Weight | 468.70 g/mol |
| Exact Mass | 468.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 7.65 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| (5R,10S,13R,14R,17R)-17-[(1S)-1-[(2S,6S)-6-methoxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]ethyl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| (5R,10S,13R,14R,17R)-17-((1S)-1-((2S,6S)-6-methoxy-5-methyl-3,6-dihydro-2H-pyran-2-yl)ethyl)-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta(a)phenanthren-3-one |
| RefChem:115328 |
| SCHEMBL31532965 |
| CHEBI:208530 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.5278 | 52.78% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7331 | 73.31% |
| OATP2B1 inhibitior | - | 0.8631 | 86.31% |
| OATP1B1 inhibitior | + | 0.8551 | 85.51% |
| OATP1B3 inhibitior | + | 0.9781 | 97.81% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8769 | 87.69% |
| P-glycoprotein inhibitior | + | 0.7570 | 75.70% |
| P-glycoprotein substrate | - | 0.6509 | 65.09% |
| CYP3A4 substrate | + | 0.6757 | 67.57% |
| CYP2C9 substrate | - | 0.8009 | 80.09% |
| CYP2D6 substrate | - | 0.8255 | 82.55% |
| CYP3A4 inhibition | - | 0.7662 | 76.62% |
| CYP2C9 inhibition | - | 0.8099 | 80.99% |
| CYP2C19 inhibition | - | 0.6244 | 62.44% |
| CYP2D6 inhibition | - | 0.9269 | 92.69% |
| CYP1A2 inhibition | - | 0.7707 | 77.07% |
| CYP2C8 inhibition | + | 0.5910 | 59.10% |
| CYP inhibitory promiscuity | - | 0.8107 | 81.07% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6001 | 60.01% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9303 | 93.03% |
| Skin irritation | - | 0.5725 | 57.25% |
| Skin corrosion | - | 0.9542 | 95.42% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7296 | 72.96% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6070 | 60.70% |
| skin sensitisation | - | 0.6202 | 62.02% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.7654 | 76.54% |
| Acute Oral Toxicity (c) | III | 0.6265 | 62.65% |
| Estrogen receptor binding | + | 0.8197 | 81.97% |
| Androgen receptor binding | + | 0.7341 | 73.41% |
| Thyroid receptor binding | + | 0.7298 | 72.98% |
| Glucocorticoid receptor binding | + | 0.8193 | 81.93% |
| Aromatase binding | + | 0.7486 | 74.86% |
| PPAR gamma | + | 0.6880 | 68.80% |
| Honey bee toxicity | - | 0.7616 | 76.16% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9839 | 98.39% |
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 | 92.01% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.79% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.69% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.56% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.15% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.91% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.87% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.38% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.90% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.88% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.85% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.53% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.88% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.43% | 93.31% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.41% | 90.17% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 81.52% | 88.84% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.40% | 91.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.23% | 92.62% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.19% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139588166 |
| LOTUS | LTS0083084 |
| wikiData | Q105029439 |