Anemarsaponin B
PubChem CID: 132198
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| Compound Synonyms | Anemarsaponin B, 139051-27-7, 26-O-beta-D-glucopyranosyl-furost-20(22)-ene-3-beta,26-diol-3-O-beta-D-glucopyranosyl-(1-2)-beta-D-galactopyranoside, 26-O-beta-D-Glucopyranosylfurost-20(22)-ene-3-beta,26-diol-3-O-beta-D-glucopyranosyl-(1-2)-beta-D-galactopyranoside, (2R,3R,4S,5S,6R)-2-[4-[(4S,8S,9S,13S)-16-[(2R,3R,4S,5R,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(4S,8S,9S,13S)-7,9,13-trimethyl-6-(3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0(2),?.0?,?.0(1)(3),(1)?]icos-6-en-16-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol, beta-D-Galactopyranoside, (3beta,5beta)-26-(beta-D-glucopyranosyloxy)furost-20(22)-en-3-yl 2-O-beta-D-glucopyranosyl- |
|---|---|
| Topological Polar Surface Area | 287.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1590.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[4-[(4S,8S,9S,13S)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C45H74O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ROHLIYKWVMBBFX-DWGYQJTISA-N |
| Fcsp3 | 0.9555555555555556 |
| Logs | -3.506 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.953 |
| Compound Name | Anemarsaponin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 902.488 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 902.488 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 903.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.166927800000005 |
| Inchi | InChI=1S/C45H74O18/c1-19(18-57-41-38(55)35(52)32(49)28(15-46)60-41)5-8-26-20(2)31-27(59-26)14-25-23-7-6-21-13-22(9-11-44(21,3)24(23)10-12-45(25,31)4)58-43-40(37(54)34(51)30(17-48)62-43)63-42-39(56)36(53)33(50)29(16-47)61-42/h19,21-25,27-43,46-56H,5-18H2,1-4H3/t19?,21?,22?,23?,24?,25?,27-,28+,29+,30+,31-,32+,33+,34-,35-,36-,37-,38+,39+,40+,41+,42-,43+,44-,45-/m0/s1 |
| Smiles | CC1=C(O[C@@H]2[C@H]1[C@]3(CCC4C(C3C2)CCC5[C@@]4(CCC(C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)CCC(C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemarrhena Asphodeloides (Plant) Rel Props:Source_db:cmaup_ingredients