Spongioside B
PubChem CID: 52931348
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| Compound Synonyms | Spongioside B, (22S)-16beta-[(6-O-acetyl-beta-D-glucopyranosyl)oxy]-22-hydroxy-3beta-[(O-R-L-rhamnopyranosyl-(1-2)-O-[R-L-rhamnopyranosyl-(1-4)]-beta-D-glucopyranosyl)oxy]cholest-5-en-12-one, 3-O-(Rhaa1-4(Rhaa1-2)Glcb)-16-O-(6-O-acetyl-Glcb)-12-oxo-cholest-5-en-3beta,16beta,22S-triol, LMST01010344 |
|---|---|
| Topological Polar Surface Area | 360.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 76.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | [(3S,4S,6R)-3,4,5-trihydroxy-6-[[(3S,8R,9S,10R,13S,14S,16S,17R)-3-[(2R,4S,5S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-12-oxo-1,2,3,4,7,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Molecular Formula | C53H86O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LTDYJAJKLBEZOH-SANGXADOSA-N |
| Fcsp3 | 0.9245283018867924 |
| Logs | -3.331 |
| Rotatable Bond Count | 17.0 |
| Logd | 2.277 |
| Compound Name | Spongioside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1090.56 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1090.56 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1091.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.286737600000006 |
| Inchi | InChI=1S/C53H86O23/c1-20(2)9-12-30(56)21(3)35-31(72-50-44(66)41(63)38(60)33(74-50)19-68-24(6)55)16-29-27-11-10-25-15-26(13-14-52(25,7)28(27)17-34(57)53(29,35)8)71-51-47(76-49-43(65)40(62)37(59)23(5)70-49)45(67)46(32(18-54)73-51)75-48-42(64)39(61)36(58)22(4)69-48/h10,20-23,26-33,35-51,54,56,58-67H,9,11-19H2,1-8H3/t21-,22?,23?,26+,27-,28+,29+,30+,31+,32?,33?,35+,36+,37+,38-,39?,40?,41+,42-,43+,44?,45+,46-,47?,48+,49+,50-,51-,52+,53-/m1/s1 |
| Smiles | CC1[C@@H](C([C@H]([C@@H](O1)O[C@H]2[C@@H](C([C@@H](OC2CO)O[C@H]3CC[C@@]4([C@H]5CC(=O)[C@]6([C@H]([C@@H]5CC=C4C3)C[C@@H]([C@@H]6[C@H](C)[C@H](CCC(C)C)O)O[C@H]7C([C@H]([C@@H](C(O7)COC(=O)C)O)O)O)C)C)O[C@H]8[C@H](C([C@H](C(O8)C)O)O)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Spongiosa (Plant) Rel Props:Source_db:cmaup_ingredients