sciscllascilloside E-1
PubChem CID: 21632992
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| Compound Synonyms | sciscllascilloside E-1, CHEBI:66439, 15-deoxoeucosterol-3-O-alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->2)-alpha-L-arabinopyranosyl-(1->6)-beta-D-glucopyranoside, 15-Deoxoeucosterol-3-O-a-L-rhamnopyranosyl-(1->2)-(b-D-glucopyranosyl-(1->3))-b-D-glucopyranosyl-(1->2)-a-L-arabinopyranosyl-(1->6)-b-D-glucopyranoside, 15-Deoxoeucosterol-3-O-a-L-rhamnopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->3)]-b-D-glucopyranosyl-(1->2)-a-L-arabinopyranosyl-(1->6)-b-D-glucopyranoside, 15-Deoxoeucosterol-3-O-alpha-L-rhamnopyranosyl-(1->2)-(beta-D-glucopyranosyl-(1->3))-beta-D-glucopyranosyl-(1->2)-alpha-L-arabinopyranosyl-(1->6)-beta-D-glucopyranoside, 15-Deoxoeucosterol-3-O-I+--L-rhamnopyranosyl-(1->2)-(I2-D-glucopyranosyl-(1->3))-I2-D-glucopyranosyl-(1->2)-I+--L-arabinopyranosyl-(1->6)-I2-D-glucopyranoside, 15-Deoxoeucosterol-3-O-I+--L-rhamnopyranosyl-(1->2)-[I2-D-glucopyranosyl-(1->3)]-I2-D-glucopyranosyl-(1->2)-I+--L-arabinopyranosyl-(1->6)-I2-D-glucopyranoside, Q27135000 |
|---|---|
| Topological Polar Surface Area | 422.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 85.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 33.0 |
| Iupac Name | 1-[(2'S,3S,4S,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-yl]propan-1-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -3.5 |
| Is Pains | False |
| Molecular Formula | C58H94O27 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LLBZPESJRQGYMB-VFEURASPSA-N |
| Fcsp3 | 0.9482758620689656 |
| Rotatable Bond Count | 16.0 |
| Compound Name | sciscllascilloside E-1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1222.6 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1222.6 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1223.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 33.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.195350600000007 |
| Inchi | InChI=1S/C58H94O27/c1-8-27(62)29-17-23(2)58(85-29)16-15-56(6)26-9-10-33-54(4,25(26)11-14-57(56,58)7)13-12-34(55(33,5)22-61)81-50-44(73)42(71)38(67)32(80-50)21-76-52-47(36(65)28(63)20-75-52)83-53-48(84-49-43(72)40(69)35(64)24(3)77-49)46(39(68)31(19-60)79-53)82-51-45(74)41(70)37(66)30(18-59)78-51/h23-24,28-53,59-61,63-74H,8-22H2,1-7H3/t23-,24+,28+,29+,30-,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41+,42+,43-,44-,45-,46+,47-,48-,49+,50+,51+,52+,53+,54-,55-,56+,57+,58+/m1/s1 |
| Smiles | CCC(=O)[C@@H]1C[C@H]([C@@]2(O1)CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)C)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scilla Scilloides (Plant) Rel Props:Source_db:cmaup_ingredients