Z-senegasaponin a
PubChem CID: 86289100
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| Compound Synonyms | Z-senegasaponin a, CHEBI:66465, Q27135060, 3-O-beta-D-glucopyranosylpresenegenin 28-O-{[beta-D-apiofuranosyl(1->3)][beta-D-galactopyranosyl(1->4)-beta-D-xylopyranosyl(1->4)]-alpha-L-rhamnopyranosyl(1->3)}{4-O-(Z)-4'-methoxycinnamoyl}-beta-D-fucopyranosid, beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-6-deoxy-3-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]-alpha-L-mannopyranosyl-(1->2)-6-deoxy-1-O-[(2beta,3beta)-3-(beta-D-glucopyranosyloxy)-2,23,27-trihydroxy-23,28-dioxoolean-12-en-28-yl]-4-O-[(2Z)-3-(4-methoxyphenyl)prop-2-enoyl]-beta-D-galactopyranos |
|---|---|
| Topological Polar Surface Area | 545.0 |
| Hydrogen Bond Donor Count | 18.0 |
| Heavy Atom Count | 109.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 37.0 |
| Iupac Name | (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Molecular Formula | C74H110O35 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MHKVFEQHYBEOHA-OMUNMRBTSA-N |
| Fcsp3 | 0.8243243243243243 |
| Logs | -2.661 |
| Rotatable Bond Count | 23.0 |
| Logd | 0.663 |
| Compound Name | Z-senegasaponin a |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1558.68 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1558.68 |
| Hydrogen Bond Acceptor Count | 35.0 |
| Molecular Weight | 1559.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 37.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.83561974495414 |
| Inchi | InChI=1S/C74H110O35/c1-31-54(104-43(80)16-11-33-9-12-34(96-8)13-10-33)52(89)57(107-63-53(90)56(106-65-58(91)74(95,29-78)30-98-65)55(32(2)99-63)105-60-49(86)46(83)40(27-97-60)103-61-50(87)47(84)44(81)38(25-75)101-61)64(100-31)109-67(94)72-20-19-68(3,4)23-36(72)35-14-15-41-69(5)24-37(79)59(108-62-51(88)48(85)45(82)39(26-76)102-62)71(7,66(92)93)42(69)17-18-70(41,6)73(35,28-77)22-21-72/h9-14,16,31-32,36-42,44-65,75-79,81-91,95H,15,17-30H2,1-8H3,(H,92,93)/b16-11-/t31-,32+,36+,37+,38-,39-,40-,41-,42-,44+,45-,46+,47+,48+,49-,50-,51-,52+,53-,54+,55+,56+,57-,58+,59+,60+,61+,62+,63+,64+,65+,69-,70-,71+,72+,73+,74-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]23CC[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(C[C@@H]([C@@H]([C@@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)[C@@H]2CC(CC3)(C)C)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O)O)OC(=O)/C=C\C1=CC=C(C=C1)OC |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Senega (Plant) Rel Props:Source_db:cmaup_ingredients