1-[3-[6-[[3-[3-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,4-bis(hydroxymethyl)-4',10,13,14-tetramethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-yl]propan-1-one
Internal ID | 1d0580a1-c010-421f-89e7-cff78c24ee4d |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | 1-[3-[6-[[3-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,4-bis(hydroxymethyl)-4',10,13,14-tetramethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-yl]propan-1-one |
SMILES (Canonical) | CCC(=O)C1CC(C2(O1)CCC3(C2(CCC4=C3CCC5C4(CCC(C5(CO)CO)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)OC1C(C(CO1)(CO)O)O)O)O)O)C)C)C)C |
SMILES (Isomeric) | CCC(=O)C1CC(C2(O1)CCC3(C2(CCC4=C3CCC5C4(CCC(C5(CO)CO)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)OC1C(C(CO1)(CO)O)O)O)O)O)C)C)C)C |
InChI | InChI=1S/C63H102O33/c1-6-28(70)30-15-25(2)63(96-30)14-13-59(4)27-7-8-35-58(3,26(27)9-12-60(59,63)5)11-10-36(61(35,21-67)22-68)91-52-45(80)43(78)40(75)34(90-52)20-85-54-48(37(72)29(71)19-84-54)94-56-50(95-57-51(82)62(83,23-69)24-86-57)47(41(76)33(18-66)89-56)92-55-49(44(79)39(74)32(17-65)88-55)93-53-46(81)42(77)38(73)31(16-64)87-53/h25,29-57,64-69,71-83H,6-24H2,1-5H3 |
InChI Key | YCAHGROKXJTUKO-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C63H102O33 |
Molecular Weight | 1387.50 g/mol |
Exact Mass | 1386.6303357 g/mol |
Topological Polar Surface Area (TPSA) | 521.00 Ų |
XlogP | -6.40 |
There are no found synonyms. |
![2D Structure of 1-[3-[6-[[3-[3-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,4-bis(hydroxymethyl)-4',10,13,14-tetramethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-yl]propan-1-one 2D Structure of 1-[3-[6-[[3-[3-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,4-bis(hydroxymethyl)-4',10,13,14-tetramethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-yl]propan-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/2c6ebee0-86e4-11ee-8c52-4318f6eb7cf0.jpg)
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 |
---|---|---|---|---|
CHEMBL226 | P30542 | Adenosine A1 receptor | 97.47% | 95.93% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.20% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.75% | 97.25% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.35% | 96.09% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 94.26% | 95.50% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.17% | 97.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.85% | 100.00% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.71% | 96.61% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.43% | 86.92% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.68% | 91.24% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 89.27% | 95.38% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.20% | 94.45% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.53% | 98.75% |
CHEMBL2581 | P07339 | Cathepsin D | 87.52% | 98.95% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.12% | 89.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.93% | 94.00% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.77% | 90.17% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.44% | 95.89% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.23% | 91.19% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.63% | 96.90% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.48% | 95.56% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.82% | 92.50% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.73% | 94.33% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.50% | 92.86% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.28% | 86.33% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.81% | 92.94% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.71% | 92.88% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.42% | 82.50% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.02% | 97.14% |
CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.80% | 92.32% |
CHEMBL220 | P22303 | Acetylcholinesterase | 81.78% | 94.45% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.14% | 100.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.96% | 95.89% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.06% | 99.17% |
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.
Scilla luciliae |
PubChem | 162971650 |
LOTUS | LTS0199789 |
wikiData | Q105346150 |