Majoroside F5
PubChem CID: 6439207
Connections displayed (default: 10).
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| Compound Synonyms | Majoroside F5, 125309-99-1, Dammar-22(23)-ene-3,6,12,20,24-pentaol-(20-O-glucopyranosyl)-6-O-rhamnopyranosyl(1-2)-glucopyranoside, beta-D-Glucopyranoside, (3beta,6alpha,12beta)-20-(beta-D-glucopyranosyloxy)-3,12,24-trihydroxydammar-22-en-6-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)- |
|---|---|
| Topological Polar Surface Area | 318.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1670.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(6R,10R,12S,14R,17S)-3,12-dihydroxy-17-[(E,2S)-5-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-3-en-2-yl]-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C47H80O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HJAUCZRAVQFECY-GBRBAAPOSA-N |
| Fcsp3 | 0.9574468085106383 |
| Logs | -2.986 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.378 |
| Compound Name | Majoroside F5 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 948.529 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 948.529 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 949.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.819255600000006 |
| Inchi | InChI=1S/C47H80O19/c1-19(2)24(50)10-14-47(8,66-42-38(60)35(57)32(54)27(17-48)63-42)21-9-12-45(6)23-16-26(40-44(4,5)29(52)11-13-46(40,7)22(23)15-25(51)30(21)45)62-43-39(36(58)33(55)28(18-49)64-43)65-41-37(59)34(56)31(53)20(3)61-41/h10,14,19-43,48-60H,9,11-13,15-18H2,1-8H3/b14-10+/t20-,21-,22?,23?,24?,25-,26+,27+,28+,29?,30?,31-,32+,33+,34+,35-,36-,37+,38+,39+,40?,41-,42-,43+,45+,46+,47-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3CC4C(C[C@@H](C5[C@@]4(CC[C@@H]5[C@](C)(/C=C/C(C(C)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)[C@@]7(C3C(C(CC7)O)(C)C)C)CO)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Plantago Major (Plant) Rel Props:Source_db:cmaup_ingredients