9-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
| Internal ID | 303b7cdf-2d14-47be-b69a-62aa15dabb46 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 9-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid |
| SMILES (Canonical) | CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C(=O)O |
| SMILES (Isomeric) | CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C(=O)O |
| InChI | InChI=1S/C42H68O13/c1-20(2)21-10-15-42(37(50)51)17-16-40(6)22(28(21)42)8-9-26-39(5)13-12-27(38(3,4)25(39)11-14-41(26,40)7)54-36-34(32(48)30(46)24(19-44)53-36)55-35-33(49)31(47)29(45)23(18-43)52-35/h21-36,43-49H,1,8-19H2,2-7H3,(H,50,51) |
| InChI Key | ANDZVSZQVVZFCT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H68O13 |
| Molecular Weight | 781.00 g/mol |
| Exact Mass | 780.46599222 g/mol |
| Topological Polar Surface Area (TPSA) | 216.00 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of 9-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/497db240-83fe-11ee-9852-f7dd2c98fb7e.jpg "2D Structure of 9-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.93% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.29% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.77% | 96.38% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.52% | 97.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.98% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.50% | 92.50% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 87.94% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.21% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.57% | 91.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.76% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.66% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.65% | 96.61% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.01% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.56% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.09% | 94.33% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.01% | 82.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.86% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.74% | 91.19% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.67% | 96.21% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.08% | 97.36% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.78% | 92.94% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.47% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.26% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.63% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.29% | 100.00% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 80.53% | 91.83% |
| CHEMBL5028 | O14672 | ADAM10 | 80.40% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.03% | 97.25% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.00% | 98.10% |
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.
| Heptapleurum venulosum |
| PubChem | 14864263 |
| LOTUS | LTS0101597 |
| wikiData | Q104915084 |