Sapinmusaponin I
PubChem CID: 11665164
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| Compound Synonyms | SAPINMUSAPONIN I, CHEMBL502857, 886986-18-1 |
|---|---|
| Topological Polar Surface Area | 236.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1740.0 |
| 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-[(2S,3S,5S)-2-methoxy-5-(2-methylprop-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 | 3.4 |
| Molecular Formula | C49H80O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZAIDBNLLZLYWGI-CTGJJWJBSA-N |
| Fcsp3 | 0.9183673469387756 |
| Logs | -4.569 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.133 |
| Compound Name | Sapinmusaponin I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 924.545 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 924.545 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 925.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.039110600000005 |
| Inchi | InChI=1S/C49H80O16/c1-22(2)19-25-20-26(42(58-10)62-25)27-13-17-49(9)29-11-12-31-46(5,6)32(15-16-47(31,7)28(29)14-18-48(27,49)8)64-45-41(65-44-40(57)37(54)34(51)24(4)61-44)38(55)35(52)30(63-45)21-59-43-39(56)36(53)33(50)23(3)60-43/h11,19,23-28,30-45,50-57H,12-18,20-21H2,1-10H3/t23-,24-,25+,26-,27-,28-,30+,31-,32-,33-,34-,35+,36+,37+,38-,39+,40+,41+,42-,43+,44-,45-,47+,48-,49+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@@H](CC[C@@]6(C5=CC[C@H]4C3(C)C)C)[C@@H]7C[C@H](O[C@@H]7OC)C=C(C)C)C)C)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sapindus Mukorossi (Plant) Rel Props:Source_db:cmaup_ingredients