Trigoneoside IB
PubChem CID: 91864538
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Trigoneoside IB, Trigoneoside ib, (-)-, UNII-0E97L8KPHD, 0E97L8KPHD, Trigoneoside ib (constituent of fenugreek seed) [DSC], 187141-36-2, beta-D-Glucopyranoside, (2alpha,3beta,5alpha,22alpha,25R)-26-(beta-D-glucopyranosyloxy)-2,22-dihydroxyfurostan-3-yl 6-o-beta-D-xylopyranosyl-, Trigoneoside ib (constituent of fenugreek seed), Q27236670, .BETA.-D-GLUCOPYRANOSIDE, (2.ALPHA.,3.BETA.,5.ALPHA.,22.ALPHA.,25R)-26-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,22-DIHYDROXYFUROSTAN-3-YL 6-O-.BETA.-D-XYLOPYRANOSYL- |
|---|---|
| Topological Polar Surface Area | 307.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-6,15-dihydroxy-7,9,13-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C44H74O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TVNGRDSDHVARNR-SYQAKRSCSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.794 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.858 |
| Compound Name | Trigoneoside IB |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 906.482 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 906.482 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 907.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.199253400000005 |
| Inchi | InChI=1S/C44H74O19/c1-18(15-57-40-37(54)34(51)32(49)28(14-45)61-40)7-10-44(56)19(2)30-27(63-44)12-23-21-6-5-20-11-26(24(46)13-43(20,4)22(21)8-9-42(23,30)3)60-41-38(55)35(52)33(50)29(62-41)17-59-39-36(53)31(48)25(47)16-58-39/h18-41,45-56H,5-17H2,1-4H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38-,39+,40-,41-,42+,43+,44-/m1/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all