9,15-Dihydroxyheptadec-16-en-11,13-diyn-8-yl 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
| Internal ID | 7224f39e-5062-4156-ab3e-45b2ef7e19f1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 9,15-dihydroxyheptadec-16-en-11,13-diyn-8-yl 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate |
| SMILES (Canonical) | CCCCCCCC(C(CC#CC#CC(C=C)O)O)OC(=O)C1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)OC8C(C(C(C(O8)CO)O)O)O)O)O |
| SMILES (Isomeric) | CCCCCCCC(C(CC#CC#CC(C=C)O)O)OC(=O)C1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)OC8C(C(C(C(O8)CO)O)O)O)O)O |
| InChI | InChI=1S/C65H100O21/c1-10-12-13-14-18-21-39(38(69)20-17-15-16-19-35(68)11-2)80-55(78)53-49(74)50(75)54(85-56-51(76)47(72)45(70)40(33-66)81-56)58(84-53)83-44-25-26-62(7)42(61(44,5)6)24-27-64(9)43(62)23-22-36-37-32-60(3,4)28-30-65(37,31-29-63(36,64)8)59(79)86-57-52(77)48(73)46(71)41(34-67)82-57/h11,22,35,37-54,56-58,66-77H,2,10,12-14,18,20-21,23-34H2,1,3-9H3 |
| InChI Key | ZFISZYZPHSICQI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C65H100O21 |
| Molecular Weight | 1217.50 g/mol |
| Exact Mass | 1216.67571019 g/mol |
| Topological Polar Surface Area (TPSA) | 342.00 Ų |
| XlogP | 7.00 |
| There are no found synonyms. |
![2D Structure of 9,15-Dihydroxyheptadec-16-en-11,13-diyn-8-yl 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/80b7f360-854f-11ee-a835-870ee30c862c.jpg "2D Structure of 9,15-Dihydroxyheptadec-16-en-11,13-diyn-8-yl 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 99.13% | 95.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.70% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.20% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.01% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.53% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.71% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.80% | 92.86% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.74% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.81% | 93.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 92.26% | 92.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.72% | 97.29% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.45% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.15% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 91.03% | 91.81% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.43% | 89.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.28% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.16% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.58% | 95.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.54% | 94.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.50% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.42% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.30% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.66% | 98.10% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.50% | 92.88% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.86% | 97.36% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 83.97% | 94.97% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.23% | 97.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.99% | 94.33% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.63% | 97.93% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.21% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.56% | 96.90% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 81.09% | 95.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.05% | 96.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.90% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.63% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.33% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.25% | 92.62% |
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.
| Panax ginseng |
| PubChem | 73114888 |
| LOTUS | LTS0130608 |
| wikiData | Q105374209 |