Sapinmusaponin J
PubChem CID: 44583848
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| Compound Synonyms | SAPINMUSAPONIN J, CHEMBL453234, 886986-19-2 |
|---|---|
| Topological Polar Surface Area | 236.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5S)-2-methoxy-5-[(E)-prop-1-enyl]oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C48H78O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XHBRLRQDIOHAGL-LEPALNSYSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -4.562 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.027 |
| Compound Name | Sapinmusaponin J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 910.529 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 910.529 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 911.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.561543200000005 |
| Inchi | InChI=1S/C48H78O16/c1-10-11-24-20-25(41(57-9)61-24)26-14-18-48(8)28-12-13-30-45(4,5)31(16-17-46(30,6)27(28)15-19-47(26,48)7)63-44-40(64-43-39(56)36(53)33(50)23(3)60-43)37(54)34(51)29(62-44)21-58-42-38(55)35(52)32(49)22(2)59-42/h10-12,22-27,29-44,49-56H,13-21H2,1-9H3/b11-10+/t22-,23-,24+,25-,26-,27-,29+,30-,31-,32-,33-,34+,35+,36+,37-,38+,39+,40+,41+,42+,43-,44-,46+,47-,48+/m0/s1 |
| Smiles | C/C=C/[C@@H]1C[C@H]([C@@H](O1)OC)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sapindus Mukorossi (Plant) Rel Props:Source_db:cmaup_ingredients