Sapinmusaponin B
PubChem CID: 11158616
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| Compound Synonyms | Sapinmusaponin B, CHEMBL448220 |
|---|---|
| Topological Polar Surface Area | 239.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-7-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-2,3,4-trihydroxy-6-methylhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C42H72O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JKFIAZCONDAKDC-NVIUJQRFSA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -3.226 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.436 |
| Compound Name | Sapinmusaponin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 800.492 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 800.492 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 801.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.736948800000005 |
| Inchi | InChI=1S/C42H72O14/c1-19(2)16-23(44)35(51)42(9,52)22-12-15-40(7)21(22)10-11-25-39(6)14-13-28(38(4,5)26(39)17-27(45)41(25,40)8)55-37-34(32(49)30(47)24(18-43)54-37)56-36-33(50)31(48)29(46)20(3)53-36/h16,20-37,43-52H,10-15,17-18H2,1-9H3/t20-,21+,22-,23?,24+,25+,26-,27-,28-,29-,30+,31+,32-,33+,34+,35?,36-,37-,39+,40+,41-,42-/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]3CC[C@@]4([C@H]5CC[C@@H]6[C@H](CC[C@]6([C@@]5([C@H](C[C@H]4C3(C)C)O)C)C)[C@@](C)(C(C(C=C(C)C)O)O)O)C)CO)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sapindus Mukorossi (Plant) Rel Props:Source_db:cmaup_ingredients