(3R,4R,5R,6R,7R,8R,9S,10R,13R,14R,17R)-3,4,6,7-tetrahydroxy-17-[(1S)-1-[(2S,4S,6S)-6-hydroxy-4-propan-2-yloxan-2-yl]ethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one
| Internal ID | df0beb51-c581-4d30-8124-4b70aa600bc0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3R,4R,5R,6R,7R,8R,9S,10R,13R,14R,17R)-3,4,6,7-tetrahydroxy-17-[(1S)-1-[(2S,4S,6S)-6-hydroxy-4-propan-2-yloxan-2-yl]ethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H48O7/c1-13(2)15-10-20(36-21(32)11-15)14(3)17-12-19(31)23-22-16(6-8-29(17,23)5)28(4)9-7-18(30)25(33)24(28)27(35)26(22)34/h13-18,20-27,30,32-35H,6-12H2,1-5H3/t14-,15-,16-,17+,18+,20-,21-,22+,23+,24+,25-,26+,27+,28+,29+/m0/s1 |
| InChI Key | IRHVLQMEQPABHG-OSFIPGAFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48O7 |
| Molecular Weight | 508.70 g/mol |
| Exact Mass | 508.34000387 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of (3R,4R,5R,6R,7R,8R,9S,10R,13R,14R,17R)-3,4,6,7-tetrahydroxy-17-[(1S)-1-[(2S,4S,6S)-6-hydroxy-4-propan-2-yloxan-2-yl]ethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one](https://plantaedb.com/storage/docs/compounds/2023/11/97dc1c10-87e3-11ee-8162-a3be66680f49.jpg "2D Structure of (3R,4R,5R,6R,7R,8R,9S,10R,13R,14R,17R)-3,4,6,7-tetrahydroxy-17-[(1S)-1-[(2S,4S,6S)-6-hydroxy-4-propan-2-yloxan-2-yl]ethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.32% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.01% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.22% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.91% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.46% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.64% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.10% | 97.25% |
| CHEMBL204 | P00734 | Thrombin | 90.96% | 96.01% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.93% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.90% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.63% | 98.95% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 87.38% | 85.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.14% | 89.00% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 86.02% | 88.81% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.40% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.05% | 99.23% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.86% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.48% | 85.14% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.92% | 85.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.81% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.45% | 97.14% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.24% | 100.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.13% | 85.94% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.88% | 93.04% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.61% | 98.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.39% | 90.17% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 80.00% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163009970 |
| LOTUS | LTS0083087 |
| wikiData | Q105118882 |