Alstonic acid A
| Internal ID | c0b47429-f247-4da9-8299-ec5ebc12fc23 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 20-oxosteroids |
| IUPAC Name | 2-[(3R,4S,8S,9S,13R,14R,17R)-4,8,9,13-tetramethyl-3-(2-methyl-1-oxopropan-2-yl)-17-propan-2-yl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O3/c1-19(2)20-9-12-24-27(20,5)15-16-29(7)22-10-11-23(26(3,4)18-31)28(6,17-25(32)33)21(22)13-14-30(24,29)8/h18-20,23-24H,9-17H2,1-8H3,(H,32,33)/t20-,23+,24-,27-,28-,29-,30+/m1/s1 |
| InChI Key | WODHWLGTVYKRQF-PWWKQHFHSA-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) | 54.40 Ų |
| XlogP | 7.50 |
| 1159579-44-8 |
| 19-Norpregn-5(10)-ene-4-acetic acid, 3-(1,1-dimethyl-2-oxoethyl)-4,8,9,20-tetramethyl-, (3alpha,4beta)- |
| 2-[(3R,4S,8S,9S,13R,14R,17R)-4,8,9,13-tetramethyl-3-(2-methyl-1-oxopropan-2-yl)-17-propan-2-yl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-yl]acetic acid |
| AKOS032962006 |
| FS-10183 |
| CS-0023439 |
| 19-Norpregn-5(10)-ene-4-acetic acid, 3-(1,1-dimethyl-2-oxoethyl)-4,8,9,20-tetramethyl-, (3|A,4|A)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.74% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.31% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.30% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.58% | 96.38% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 93.98% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.59% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.51% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.31% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.94% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.83% | 96.77% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 87.69% | 95.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.22% | 91.19% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.15% | 85.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.50% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.36% | 100.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.16% | 91.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.03% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.70% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.37% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.26% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.14% | 97.50% |
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.
To see more specific details click the taxa you are interested in.
| Alstonia scholaris |
| PubChem | 91895416 |
| LOTUS | LTS0044380 |
| wikiData | Q104400432 |