Desacyl-Floratheasaponin B
PubChem CID: 21574288
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| Compound Synonyms | Desacyl-Floratheasaponin B, CHEMBL1835851 |
|---|---|
| Topological Polar Surface Area | 415.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 77.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 30.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aS,9R,10R,12aS,14aR,14bR)-7,8,9,10-tetrahydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -2.3 |
| Is Pains | False |
| Molecular Formula | C52H84O25 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LDXDVDUZPMTGRO-FZWXQFGYSA-N |
| Fcsp3 | 0.9423076923076924 |
| Rotatable Bond Count | 11.0 |
| Compound Name | Desacyl-Floratheasaponin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1108.53 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1108.53 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 1109.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.523257800000002 |
| Inchi | InChI=1S/C52H84O25/c1-47(2)14-20-19-8-9-25-49(5)12-11-26(48(3,4)24(49)10-13-50(25,6)51(19,7)39(65)41(67)52(20,18-54)40(66)38(47)64)73-46-37(77-44-32(62)30(60)29(59)23(15-53)72-44)34(33(63)35(75-46)42(68)69)74-45-36(28(58)22(56)17-71-45)76-43-31(61)27(57)21(55)16-70-43/h8,20-41,43-46,53-67H,9-18H2,1-7H3,(H,68,69)/t20-,21+,22-,23+,24-,25+,26-,27-,28-,29-,30-,31+,32+,33-,34-,35-,36+,37+,38-,39-,40-,41+,43-,44-,45-,46+,49-,50+,51-,52+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3([C@H]([C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients