Mannioside A
PubChem CID: 49799046
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| Compound Synonyms | Mannioside A, 1038922-95-0, CHEBI:66665, (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol, Pennogenin-3-O-alpha-L-rhamnopyranosyl-(1->3)-beta-D-glucopyranoside, (3beta,25R)-17-hydroxyspirost-5-en-3-yl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside, 3beta,17alpha-dihydroxyspirost-5-ene-3-O-alpha-L-rhamnopyranosyl-(1->3)-beta-D-glucopyranoside, MANIOSIDE A, CHEMBL1169844, HY-N3323, AKOS032961689, MM15822, (3b,25R)-19-Hydroxyspirost-5-en-3-yl3-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranoside, FS-10092, CS-0023895, Q27135284, (3,25R)-17-Hydroxyspirost-5-en-3-yl 3-O-(6-deoxy--L-mannopyranosyl)--D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C39H62O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PESPHCXEIPYBIA-ROYLHSTISA-N |
| Fcsp3 | 0.9487179487179488 |
| Logs | -3.872 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.176 |
| Compound Name | Mannioside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 738.419 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 738.419 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 738.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1874544000000045 |
| Inchi | InChI=1S/C39H62O13/c1-18-8-13-38(47-17-18)20(3)39(46)27(52-38)15-25-23-7-6-21-14-22(9-11-36(21,4)24(23)10-12-37(25,39)5)49-35-32(45)33(29(42)26(16-40)50-35)51-34-31(44)30(43)28(41)19(2)48-34/h6,18-20,22-35,40-46H,7-17H2,1-5H3/t18-,19+,20-,22+,23-,24+,25+,26-,27+,28+,29-,30-,31-,32-,33+,34+,35-,36+,37+,38-,39-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)C)C)O)C)OC1 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dracaena Mannii (Plant) Rel Props:Source_db:cmaup_ingredients