Z-senegasaponin b
PubChem CID: 70697802
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| Compound Synonyms | senegasaponin b, Z-senegasaponin b, CHEBI:66467, CHEBI:74448, Q27135063, Q27144678, 3-O-beta-D-glucopyranosylpresenegenin-28-O-[beta-D-galactopyranosyl(1->4)-beta-D-xylopyranosyl(1->4)-alpha-L-rhamnopyranosyl(1->2)][4-O-(Z)-4''-methoxycinnamoyl]-beta-D-fucopyranoside, beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-6-deoxy-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-galactopyranose, beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-6-deoxy-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-[3-(4-methoxyphenyl)prop-2-enoyl]-beta-D-galactopyranose |
|---|---|
| Topological Polar Surface Area | 486.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 100.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2910.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 34.0 |
| Iupac Name | (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-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-3,4-dihydroxy-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 |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Is Pains | False |
| Molecular Formula | C69H102O31 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FVWWKTQCICTOAX-WBESMZEQSA-N |
| Fcsp3 | 0.8115942028985508 |
| Rotatable Bond Count | 20.0 |
| Compound Name | Z-senegasaponin b |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1426.64 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1426.64 |
| Hydrogen Bond Acceptor Count | 31.0 |
| Molecular Weight | 1427.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 34.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.986772800000006 |
| Inchi | InChI=1S/C69H102O31/c1-29-53(97-57-48(81)44(77)38(27-90-57)95-59-49(82)45(78)42(75)36(25-70)93-59)47(80)51(84)58(91-29)98-55-52(85)54(96-41(74)16-11-31-9-12-32(89-8)13-10-31)30(2)92-61(55)100-63(88)68-20-19-64(3,4)23-34(68)33-14-15-39-65(5)24-35(73)56(99-60-50(83)46(79)43(76)37(26-71)94-60)67(7,62(86)87)40(65)17-18-66(39,6)69(33,28-72)22-21-68/h9-14,16,29-30,34-40,42-61,70-73,75-85H,15,17-28H2,1-8H3,(H,86,87)/b16-11-/t29-,30+,34-,35-,36+,37+,38+,39+,40+,42-,43+,44-,45-,46-,47-,48+,49+,50+,51+,52-,53-,54-,55+,56-,57-,58-,59-,60-,61-,65+,66+,67-,68-,69-/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]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)CO)C)OC(=O)/C=C\C9=CC=C(C=C9)OC)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Senega (Plant) Rel Props:Source_db:cmaup_ingredients