Aculeoside A
PubChem CID: 10079682
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| Compound Synonyms | Aculeoside A, CHEMBL447264, DTXSID201098856, 161212-09-5, (1I(2),3I(2),23S,24S)-3,23-Dihydroxy-1-[[2-O-(2,3,4-tri-O-acetyl-6-deoxy-I+/--L-mannopyranosyl)-I+/--L-arabinopyranosyl]oxy]spirosta-5,25(27)-dien-24-yl 6-deoxy-I(2)-D-xylo-hexopyranosid-4-ulose, [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,6S,7S,8R,9S,12S,13R,14R,16R)-4'-[(2R,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy-3',16-dihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate |
|---|---|
| Topological Polar Surface Area | 291.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 71.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2100.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,6S,7S,8R,9S,12S,13R,14R,16R)-4'-[(2R,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy-3',16-dihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C50H72O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KAVBYCJSGNMGIX-KITUUMNUSA-N |
| Fcsp3 | 0.84 |
| Logs | -3.769 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.486 |
| Compound Name | Aculeoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1008.46 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1008.46 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1009.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.5690510000000035 |
| Inchi | InChI=1S/C50H72O21/c1-19-17-62-50(44(60)39(19)69-45-38(59)37(58)35(56)21(3)63-45)20(2)34-32(71-50)16-30-28-11-10-26-14-27(54)15-33(49(26,9)29(28)12-13-48(30,34)8)68-46-41(36(57)31(55)18-61-46)70-47-43(67-25(7)53)42(66-24(6)52)40(22(4)64-47)65-23(5)51/h10,20-22,27-34,36-47,54-55,57-60H,1,11-18H2,2-9H3/t20-,21+,22-,27+,28+,29-,30-,31-,32-,33+,34-,36-,37-,38+,39-,40-,41+,42+,43+,44-,45-,46-,47-,48-,49-,50-/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C)O[C@]18[C@H]([C@H](C(=C)CO8)O[C@H]9[C@@H]([C@H](C(=O)[C@H](O9)C)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hibiscus Aculeatus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Ruscus Aculeatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ruscus Hypoglossum (Plant) Rel Props:Reference: