(1R,4S,7S,9S,10S,13S,15R)-13,15-dihydroxy-7-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-methylbutanoylamino)-4-(3-phenylpropanoyloxy)-5-sulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid
| Internal ID | 7d36d7fc-918c-4aa0-9557-ded12a7b17b6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | (1R,4S,7S,9S,10S,13S,15R)-13,15-dihydroxy-7-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-methylbutanoylamino)-4-(3-phenylpropanoyloxy)-5-sulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H55NO16S/c1-21(2)16-28(43)41-30-32(56-29(44)11-10-23-8-6-5-7-9-23)31(57-58(51,52)53)25(19-42)55-34(30)54-24-17-37(4)26-13-15-39(50)20-38(26,33(45)22(39)3)14-12-27(37)40(18-24,35(46)47)36(48)49/h5-9,21,24-27,30-34,42,45,50H,3,10-20H2,1-2,4H3,(H,41,43)(H,46,47)(H,48,49)(H,51,52,53)/t24-,25+,26-,27-,30+,31+,32+,33-,34+,37-,38+,39-/m0/s1 |
| InChI Key | KYASWIDHXVKTDA-YABYRKKLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H55NO16S |
| Molecular Weight | 837.90 g/mol |
| Exact Mass | 837.32415584 g/mol |
| Topological Polar Surface Area (TPSA) | 281.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of (1R,4S,7S,9S,10S,13S,15R)-13,15-dihydroxy-7-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-methylbutanoylamino)-4-(3-phenylpropanoyloxy)-5-sulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/724c44d0-8278-11ee-992b-b9085d44723a.jpg "2D Structure of (1R,4S,7S,9S,10S,13S,15R)-13,15-dihydroxy-7-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-methylbutanoylamino)-4-(3-phenylpropanoyloxy)-5-sulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid")
| 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 | 98.49% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.85% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.81% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.41% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.45% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.85% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.76% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.66% | 95.56% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 89.62% | 95.83% |
| CHEMBL5028 | O14672 | ADAM10 | 89.48% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.31% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.19% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.90% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.09% | 95.89% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.98% | 94.62% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.88% | 96.61% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.03% | 92.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.91% | 97.09% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.40% | 95.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.57% | 100.00% |
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.
| There are no matching plants. |
| PubChem | 15385485 |
| LOTUS | LTS0079612 |
| wikiData | Q105147618 |